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4-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide
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ChemBase ID:
470240
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Molecular Formular:
C27H30N4O3
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Molecular Mass:
458.5521
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Monoisotopic Mass:
458.23179084
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SMILES and InChIs
SMILES:
N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(NCC2Oc3c(OC2)cccc3)CC1
Canonical SMILES:
O=C(c1ccc(cc1)N1CCC(CC1)NCC1COc2c(O1)cccc2)NCc1cccnc1
InChI:
InChI=1S/C27H30N4O3/c32-27(30-17-20-4-3-13-28-16-20)21-7-9-23(10-8-21)31-14-11-22(12-15-31)29-18-24-19-33-25-5-1-2-6-26(25)34-24/h1-10,13,16,22,24,29H,11-12,14-15,17-19H2,(H,30,32)
InChIKey:
CRHPMUYTDPZRNU-UHFFFAOYSA-N
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Cite this record
CBID:470240 http://www.chembase.cn/molecule-470240.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide
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IUPAC Traditional name
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4-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide
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Synonyms
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4-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-1-piperidinyl}-N-(3-pyridinylmethyl)benzamide
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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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15.60746
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-0.53313506
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LogD (pH = 7.4)
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0.771815
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Log P
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2.6807854
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Molar Refractivity
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131.7904 cm3
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Polarizability
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50.58209 Å3
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Polar Surface Area
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75.72 Å2
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Rotatable Bonds
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7
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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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3.04
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LOG S
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-5.84
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Polar Surface Area
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75.72 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent