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1-(furan-2-ylmethyl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
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ChemBase ID:
370847
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Molecular Formular:
C21H24N4O2
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Molecular Mass:
364.44086
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Monoisotopic Mass:
364.18992603
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SMILES and InChIs
SMILES:
n1(nccc1)c1c(CNC(=O)C2CN(Cc3occc3)CCC2)cccc1
Canonical SMILES:
O=C(C1CCCN(C1)Cc1ccco1)NCc1ccccc1n1cccn1
InChI:
InChI=1S/C21H24N4O2/c26-21(18-7-3-11-24(15-18)16-19-8-4-13-27-19)22-14-17-6-1-2-9-20(17)25-12-5-10-23-25/h1-2,4-6,8-10,12-13,18H,3,7,11,14-16H2,(H,22,26)
InChIKey:
RDUPXSQXIFAYKN-UHFFFAOYSA-N
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Cite this record
CBID:370847 http://www.chembase.cn/molecule-370847.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(furan-2-ylmethyl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
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IUPAC Traditional name
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1-(furan-2-ylmethyl)-N-{[2-(pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
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Synonyms
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1-(2-furylmethyl)-N-[2-(1H-pyrazol-1-yl)benzyl]-3-piperidinecarboxamide
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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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15.143179
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-0.5171231
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LogD (pH = 7.4)
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1.2159079
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Log P
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2.4309325
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Molar Refractivity
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104.9127 cm3
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Polarizability
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40.59696 Å3
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Polar Surface Area
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63.3 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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4
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H Donor
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1
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Log P
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1.93
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LOG S
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-3.5
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Polar Surface Area
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63.3 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