N,N-dimethyl-3-[2-(2-methylphenyl)ethyl]piperidine-1-sulfonamide

• ChemBase编号: 653230
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: S(=O)(=O)(N1CC(CCc2c(C)cccc2)CCC1)N(C)C
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H26N2O2S/c1-14-7-4-5-9-16(14)11-10-15-8-6-12-18(13-15)21(19,20)17(2)3/h4-5,7,9,15H,6,8,10-13H2,1-3H3
• InChIKey: NYWMRNCKLUGGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[2-(2-methylphenyl)ethyl]piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-[2-(2-methylphenyl)ethyl]piperidine-1-sulfonamide
• 别名: N,N-dimethyl-3-[2-(2-methylphenyl)ethyl]-1-piperidinesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6551006
• LogD (pH = 7.4): 2.655102
• Log P: 2.655102
• 摩尔折射率: 87.3802 cm^3
• 极化性: 34.695133 Å^3
• 极化表面积: 40.62 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: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.85
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3