3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 827675
• 分子式: C15H23ClN2O3S
• 平均质量: 346.87272
• 单一同位素质量: 346.11179129
• SMILES: S(=O)(=O)(N1CC(Cc2cc(Cl)ccc2)(CO)CCC1)N(C)C
• Canonical SMILES: OCC1(CCCN(C1)S(=O)(=O)N(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C15H23ClN2O3S/c1-17(2)22(20,21)18-8-4-7-15(11-18,12-19)10-13-5-3-6-14(16)9-13/h3,5-6,9,19H,4,7-8,10-12H2,1-2H3
• InChIKey: PIHUIUORMMAJDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 3-(3-chlorobenzyl)-3-(hydroxymethyl)-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 15.057986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3983849
• LogD (pH = 7.4): 1.3983862
• Log P: 1.3983864
• 摩尔折射率: 88.7156 cm^3
• 极化性: 35.52951 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: -4.05
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3