N-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase ID: 598727
• Molecular Formular: C25H26N2O2S
• Molecular Mass: 418.55114
• Monoisotopic Mass: 418.17149908
• SMILES: C(=O)(c1c(ccs1)C)N1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C25H26N2O2S/c1-18-13-15-30-23(18)25(29)27-14-5-6-19(17-27)16-26-24(28)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-4,7-13,15,19H,5-6,14,16-17H2,1H3,(H,26,28)
• InChIKey: MQMCNHGOTFXUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7311225
• LogD (pH = 7.4): 4.7311225
• Log P: 4.7311225
• Molar Refractivity: 122.2124 cm^3
• Polarizability: 47.283096 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: 4.12
• LOG S: -6.35
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5