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

• ChemBase ID: 490221
• Molecular Formular: C20H23ClN2O2S
• Molecular Mass: 390.92682
• Monoisotopic Mass: 390.11687667
• SMILES: C(=O)(c1c(ccs1)C)N1CC(CCC(=O)Nc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)CCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C20H23ClN2O2S/c1-14-10-12-26-19(14)20(25)23-11-2-3-15(13-23)4-9-18(24)22-17-7-5-16(21)6-8-17/h5-8,10,12,15H,2-4,9,11,13H2,1H3,(H,22,24)
• InChIKey: OHOFQXVKBFHREP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-chlorophenyl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(4-chlorophenyl)-3-{1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.144689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.520122
• LogD (pH = 7.4): 4.520122
• Log P: 4.520122
• Molar Refractivity: 107.424 cm^3
• Polarizability: 40.269695 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.03
• LOG S: -5.94
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5