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1-(carbamoylmethyl)-N-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidine-3-carboxamide
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ChemBase ID:
398888
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Molecular Formular:
C19H22ClN3O3
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Molecular Mass:
375.84928
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Monoisotopic Mass:
375.13496926
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SMILES and InChIs
SMILES:
c1(oc(cc1)CNC(=O)C1CN(CC(=O)N)CCC1)c1cc(Cl)ccc1
Canonical SMILES:
NC(=O)CN1CCCC(C1)C(=O)NCc1ccc(o1)c1cccc(c1)Cl
InChI:
InChI=1S/C19H22ClN3O3/c20-15-5-1-3-13(9-15)17-7-6-16(26-17)10-22-19(25)14-4-2-8-23(11-14)12-18(21)24/h1,3,5-7,9,14H,2,4,8,10-12H2,(H2,21,24)(H,22,25)
InChIKey:
ZMYVWVTWAGLORP-UHFFFAOYSA-N
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Cite this record
CBID:398888 http://www.chembase.cn/molecule-398888.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(carbamoylmethyl)-N-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidine-3-carboxamide
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IUPAC Traditional name
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1-(carbamoylmethyl)-N-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidine-3-carboxamide
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Synonyms
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1-(2-amino-2-oxoethyl)-N-{[5-(3-chlorophenyl)-2-furyl]methyl}-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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13.2268505
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-0.5605401
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LogD (pH = 7.4)
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1.0899283
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Log P
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1.4629526
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Molar Refractivity
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99.6637 cm3
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Polarizability
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39.799053 Å3
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Polar Surface Area
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88.57 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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2
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Log P
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1.88
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LOG S
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-3.55
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Polar Surface Area
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88.57 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