N-(2,4-dimethylphenyl)-3-[4-(methylsulfanyl)benzoyl]piperidine-1-carboxamide

• ChemBase编号: 446617
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: C(=O)(N1CC(C(=O)c2ccc(SC)cc2)CCC1)Nc1c(cc(cc1)C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C22H26N2O2S/c1-15-6-11-20(16(2)13-15)23-22(26)24-12-4-5-18(14-24)21(25)17-7-9-19(27-3)10-8-17/h6-11,13,18H,4-5,12,14H2,1-3H3,(H,23,26)
• InChIKey: VUZHKBCHBWCYGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-3-[4-(methylsulfanyl)benzoyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-3-[4-(methylsulfanyl)benzoyl]piperidine-1-carboxamide
• 别名: N-(2,4-dimethylphenyl)-3-[4-(methylthio)benzoyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993489
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.96308
• LogD (pH = 7.4): 4.96308
• Log P: 4.96308
• 摩尔折射率: 114.2774 cm^3
• 极化性: 42.883854 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.09
• LOG S: -6.7
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3