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1-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
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ChemBase ID:
510197
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Molecular Formular:
C22H30N4O2
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Molecular Mass:
382.4992
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Monoisotopic Mass:
382.23687622
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SMILES and InChIs
SMILES:
N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(Cc2occc2)CC1
Canonical SMILES:
O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccco1)NCc1ccccn1
InChI:
InChI=1S/C22H30N4O2/c27-22(24-15-19-6-1-2-10-23-19)18-5-3-11-26(16-18)20-8-12-25(13-9-20)17-21-7-4-14-28-21/h1-2,4,6-7,10,14,18,20H,3,5,8-9,11-13,15-17H2,(H,24,27)
InChIKey:
UAMKDVQJDVRKDC-UHFFFAOYSA-N
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Cite this record
CBID:510197 http://www.chembase.cn/molecule-510197.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
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IUPAC Traditional name
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1-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
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Synonyms
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1'-(2-furylmethyl)-N-(2-pyridinylmethyl)-1,4'-bipiperidine-3-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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14.283022
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-3.3762946
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LogD (pH = 7.4)
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-1.3984196
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Log P
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1.2357194
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Molar Refractivity
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109.323 cm3
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Polarizability
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42.626587 Å3
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Polar Surface Area
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61.61 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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1
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Log P
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1.34
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LOG S
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-2.44
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Polar Surface Area
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61.61 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