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5-{1-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
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ChemBase ID:
323834
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Molecular Formular:
C26H28F2N2O4
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Molecular Mass:
470.5083264
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Monoisotopic Mass:
470.20171383
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SMILES and InChIs
SMILES:
c1(oc2c(c1)cc(C1(CCN(Cc3cc(c(cc3)F)F)CC1)O)cc2)C(=O)NCC1OCCC1
Canonical SMILES:
O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccc(c(c1)F)F)NCC1CCCO1
InChI:
InChI=1S/C26H28F2N2O4/c27-21-5-3-17(12-22(21)28)16-30-9-7-26(32,8-10-30)19-4-6-23-18(13-19)14-24(34-23)25(31)29-15-20-2-1-11-33-20/h3-6,12-14,20,32H,1-2,7-11,15-16H2,(H,29,31)
InChIKey:
JACDKAYGBXAKFI-UHFFFAOYSA-N
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Cite this record
CBID:323834 http://www.chembase.cn/molecule-323834.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-{1-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
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IUPAC Traditional name
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5-{1-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
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Synonyms
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5-[1-(3,4-difluorobenzyl)-4-hydroxy-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.807197
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.8238434
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LogD (pH = 7.4)
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2.4270656
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Log P
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2.7383778
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Molar Refractivity
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124.2084 cm3
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Polarizability
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48.113705 Å3
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Polar Surface Area
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74.94 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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3.07
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LOG S
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-6.06
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Polar Surface Area
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74.94 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent