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

• ChemBase ID: 647902
• Molecular Formular: C20H23ClN2O2S
• Molecular Mass: 390.92682
• Monoisotopic Mass: 390.11687667
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1)c1cscc1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1ccsc1
• InChI: InChI=1S/C20H23ClN2O2S/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: KJSYDVIFRHILBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6365385
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5811658
• LogD (pH = 7.4): 3.581166
• Log P: 3.581166
• Molar Refractivity: 105.6529 cm^3
• Polarizability: 40.360695 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.06
• LOG S: -5.25
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6