N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}furan-2-carboxamide

• ChemBase ID: 773171
• Molecular Formular: C17H19ClN2O2
• Molecular Mass: 318.79796
• Monoisotopic Mass: 318.11350554
• SMILES: C(=O)(c1occc1)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1ccco1
• InChI: InChI=1S/C17H19ClN2O2/c18-14-7-5-13(6-8-14)11-20-9-1-3-15(12-20)19-17(21)16-4-2-10-22-16/h2,4-8,10,15H,1,3,9,11-12H2,(H,19,21)
• InChIKey: PYSWKUOCWYZRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}furan-2-carboxamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}furan-2-carboxamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.122993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5615864
• LogD (pH = 7.4): 2.8143442
• Log P: 2.9205356
• Molar Refractivity: 87.0717 cm^3
• Polarizability: 33.34348 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -3.5
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4