N-[2-(4-methoxyphenyl)phenyl]-1-(thiophen-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 624373
• Molecular Formular: C24H26N2O2S
• Molecular Mass: 406.54044
• Monoisotopic Mass: 406.17149908
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2cscc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1cscc1
• InChI: InChI=1S/C24H26N2O2S/c1-28-21-10-8-19(9-11-21)22-6-2-3-7-23(22)25-24(27)20-5-4-13-26(16-20)15-18-12-14-29-17-18/h2-3,6-12,14,17,20H,4-5,13,15-16H2,1H3,(H,25,27)
• InChIKey: PSHYABPKAJDXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)phenyl]-1-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)phenyl]-1-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-(4'-methoxy-2-biphenylyl)-1-(3-thienylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7216854
• LogD (pH = 7.4): 3.373537
• Log P: 4.8479586
• Molar Refractivity: 119.8111 cm^3
• Polarizability: 46.94081 Å^3
• Polar Surface Area: 41.57 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: 4.26
• LOG S: -4.87
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5