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

• ChemBase ID: 630421
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2nccs2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1nccs1
• InChI: InChI=1S/C23H25N3O2S/c1-28-19-10-8-17(9-11-19)20-6-2-3-7-21(20)25-23(27)18-5-4-13-26(15-18)16-22-24-12-14-29-22/h2-3,6-12,14,18H,4-5,13,15-16H2,1H3,(H,25,27)
• InChIKey: OVXHBXGOWUYIGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.33806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8388408
• LogD (pH = 7.4): 3.462975
• Log P: 3.799476
• Molar Refractivity: 117.2407 cm^3
• Polarizability: 46.05035 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: 2.96
• LOG S: -4.23
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5