4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 452876
• 分子式: C15H23ClN2O3S
• 平均质量: 346.87272
• 单一同位素质量: 346.11179129
• SMILES: S(=O)(=O)(N1CCC(Cc2c(Cl)cccc2)(CC1)CO)N(C)C
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)N(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C15H23ClN2O3S/c1-17(2)22(20,21)18-9-7-15(12-19,8-10-18)11-13-5-3-4-6-14(13)16/h3-6,19H,7-12H2,1-2H3
• InChIKey: AXJIGLHQNFMDBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 4-(2-chlorobenzyl)-4-(hydroxymethyl)-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 15.094753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2424775
• LogD (pH = 7.4): 1.2424788
• Log P: 1.2424788
• 摩尔折射率: 88.8696 cm^3
• 极化性: 35.45625 Å^3
• 极化表面积: 60.85 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.8
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3