N-(2-chloro-4,6-dimethylphenyl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide

• ChemBase编号: 772544
• 分子式: C16H23ClN2O3S
• 平均质量: 358.88342
• 单一同位素质量: 358.11179129
• SMILES: C(=O)(Nc1c(cc(cc1C)C)Cl)N1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)Cl)NC(=O)N1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C16H23ClN2O3S/c1-11-7-12(2)15(14(17)8-11)18-16(20)19-6-4-5-13(9-19)10-23(3,21)22/h7-8,13H,4-6,9-10H2,1-3H3,(H,18,20)
• InChIKey: JJONZYRWRWRGQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4,6-dimethylphenyl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-4,6-dimethylphenyl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide
• 别名: N-(2-chloro-4,6-dimethylphenyl)-3-[(methylsulfonyl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.375374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1456618
• LogD (pH = 7.4): 2.1456575
• Log P: 2.1456618
• 摩尔折射率: 94.9105 cm^3
• 极化性: 36.298744 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.29
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3