N-(4-chloro-2-methylphenyl)-3-[4-(methylsulfanyl)benzoyl]piperidine-1-carboxamide

• ChemBase编号: 414069
• 分子式: C21H23ClN2O2S
• 平均质量: 402.93752
• 单一同位素质量: 402.11687667
• SMILES: C(=O)(N1CC(C(=O)c2ccc(SC)cc2)CCC1)Nc1c(cc(cc1)Cl)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)Nc1ccc(cc1C)Cl
• InChI: InChI=1S/C21H23ClN2O2S/c1-14-12-17(22)7-10-19(14)23-21(26)24-11-3-4-16(13-24)20(25)15-5-8-18(27-2)9-6-15/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,23,26)
• InChIKey: BJXDHKUBTGMPGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.565086
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0537033
• LogD (pH = 7.4): 5.053703
• Log P: 5.0537033
• 摩尔折射率: 114.041 cm^3
• 极化性: 42.98031 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.61
• LOG S: -6.88
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3