N-[2-(4-methoxyphenyl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 392855
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2sc(nc2)C)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1cnc(s1)C
• InChI: InChI=1S/C24H27N3O2S/c1-17-25-14-21(30-17)16-27-13-5-6-19(15-27)24(28)26-23-8-4-3-7-22(23)18-9-11-20(29-2)12-10-18/h3-4,7-12,14,19H,5-6,13,15-16H2,1-2H3,(H,26,28)
• InChIKey: VKCNPQNIEOYOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: N-(4'-methoxy-2-biphenylyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.338068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1431468
• LogD (pH = 7.4): 2.9012542
• Log P: 3.9818137
• 摩尔折射率: 122.1385 cm^3
• 极化性: 47.81064 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.81
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5