N-({1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 643554
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(cccc2C)C)CCC1)C
• Canonical SMILES: Cc1cccc(c1CN1CCCC(C1)CNS(=O)(=O)C)C
• InChI: InChI=1S/C16H26N2O2S/c1-13-6-4-7-14(2)16(13)12-18-9-5-8-15(11-18)10-17-21(3,19)20/h4,6-7,15,17H,5,8-12H2,1-3H3
• InChIKey: ADKRCKGXVNBMCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl}methyl)methanesulfonamide
• 别名: N-{[1-(2,6-dimethylbenzyl)piperidin-3-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.307979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0898441
• LogD (pH = 7.4): 0.6002917
• Log P: 1.968706
• 摩尔折射率: 87.8289 cm^3
• 极化性: 34.691822 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.36
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4