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

• ChemBase ID: 498863
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: C(=O)(C1CN(Cc2nccs2)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1nccs1
• InChI: InChI=1S/C23H25N3O2S/c1-28-21-6-2-4-18(14-21)17-7-9-20(10-8-17)25-23(27)19-5-3-12-26(15-19)16-22-24-11-13-29-22/h2,4,6-11,13-14,19H,3,5,12,15-16H2,1H3,(H,25,27)
• InChIKey: JXWYFCGYXGVDBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9352143
• LogD (pH = 7.4): 3.5140693
• Log P: 3.799476
• Molar Refractivity: 117.2407 cm^3
• Polarizability: 46.04966 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.99
• LOG S: -4.61
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5