N-[(2-chlorophenyl)methyl]-3-[1-(furan-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 490394
• Molecular Formular: C20H23ClN2O3
• Molecular Mass: 374.86122
• Monoisotopic Mass: 374.13972029
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1)c1cocc1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1ccoc1
• InChI: InChI=1S/C20H23ClN2O3/c21-18-6-2-1-5-16(18)12-22-19(24)8-7-15-4-3-10-23(13-15)20(25)17-9-11-26-14-17/h1-2,5-6,9,11,14-15H,3-4,7-8,10,12-13H2,(H,22,24)
• InChIKey: YFCSNLXDZWAUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(furan-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(furan-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-[1-(3-furoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.43771
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9409695
• LogD (pH = 7.4): 2.9409695
• Log P: 2.9409695
• Molar Refractivity: 101.0605 cm^3
• Polarizability: 38.57219 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -4.43
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6