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N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]-1-benzofuran-2-carboxamide
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ChemBase ID:
360225
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Molecular Formular:
C27H39N3O2
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Molecular Mass:
437.61746
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Monoisotopic Mass:
437.3042275
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SMILES and InChIs
SMILES:
c1(C(=O)N(CC2CN(C3CCCC3)CCC2)CCN2CCCCC2)oc2c(c1)cccc2
Canonical SMILES:
O=C(c1cc2c(o1)cccc2)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
InChI:
InChI=1S/C27H39N3O2/c31-27(26-19-23-10-2-5-13-25(23)32-26)30(18-17-28-14-6-1-7-15-28)21-22-9-8-16-29(20-22)24-11-3-4-12-24/h2,5,10,13,19,22,24H,1,3-4,6-9,11-12,14-18,20-21H2
InChIKey:
YAUWEXCOWZTTHC-UHFFFAOYSA-N
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Cite this record
CBID:360225 http://www.chembase.cn/molecule-360225.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]-1-benzofuran-2-carboxamide
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IUPAC Traditional name
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N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]-1-benzofuran-2-carboxamide
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Synonyms
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N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[2-(1-piperidinyl)ethyl]-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)
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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-1.7142825
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LogD (pH = 7.4)
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1.195523
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Log P
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4.103039
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Molar Refractivity
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130.393 cm3
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Polarizability
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51.589634 Å3
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Polar Surface Area
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39.93 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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4
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H Donor
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0
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Log P
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4.9
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LOG S
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-3.54
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Polar Surface Area
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39.93 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