N-(3,4-dimethoxyphenyl)-3-[4-(methylsulfanyl)benzoyl]piperidine-1-carboxamide

• ChemBase编号: 415711
• 分子式: C22H26N2O4S
• 平均质量: 414.51784
• 单一同位素质量: 414.16132832
• SMILES: C(=O)(N1CC(C(=O)c2ccc(SC)cc2)CCC1)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H26N2O4S/c1-27-19-11-8-17(13-20(19)28-2)23-22(26)24-12-4-5-16(14-24)21(25)15-6-9-18(29-3)10-7-15/h6-11,13,16H,4-5,12,14H2,1-3H3,(H,23,26)
• InChIKey: BRKDSHOMUXIPKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-3-[4-(methylsulfanyl)benzoyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-3-[4-(methylsulfanyl)benzoyl]piperidine-1-carboxamide
• 别名: N-(3,4-dimethoxyphenyl)-3-[4-(methylthio)benzoyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.575445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6208944
• LogD (pH = 7.4): 3.6208942
• Log P: 3.6208944
• 摩尔折射率: 117.1214 cm^3
• 极化性: 44.394363 Å^3
• 极化表面积: 67.87 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: 3.44
• LOG S: -5.48
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3