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

• ChemBase编号: 630421
• 分子式: C23H25N3O2S
• 平均质量: 407.5285
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.33806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8388408
• LogD (pH = 7.4): 3.462975
• Log P: 3.799476
• 摩尔折射率: 117.2407 cm^3
• 极化性: 46.05035 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: 2.96
• LOG S: -4.23
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5