N-[(3-chlorophenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 561264
• Molecular Formular: C20H23ClN2O2S
• Molecular Mass: 390.92682
• Monoisotopic Mass: 390.11687667
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1)c1sccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C20H23ClN2O2S/c21-17-4-1-3-16(13-17)14-22-19(24)7-6-15-8-10-23(11-9-15)20(25)18-5-2-12-26-18/h1-5,12-13,15H,6-11,14H2,(H,22,24)
• InChIKey: WMRQBJQDCFEPIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-chlorobenzyl)-3-[1-(2-thienylcarbonyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.653341
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6356516
• LogD (pH = 7.4): 3.6356516
• Log P: 3.6356516
• Molar Refractivity: 105.514 cm^3
• Polarizability: 40.362232 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: -5.48
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6