1-(2,5-dimethoxybenzenesulfonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 748358
• 分子式: C22H30N2O4S
• 平均质量: 418.5496
• 单一同位素质量: 418.19262845
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)N1CCCC(C1)N(CCc1ccccc1)C)OC
• InChI: InChI=1S/C22H30N2O4S/c1-23(15-13-18-8-5-4-6-9-18)19-10-7-14-24(17-19)29(25,26)22-16-20(27-2)11-12-21(22)28-3/h4-6,8-9,11-12,16,19H,7,10,13-15,17H2,1-3H3
• InChIKey: KZURAADQHPYANY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxybenzenesulfonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-(2,5-dimethoxybenzenesulfonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-[(2,5-dimethoxyphenyl)sulfonyl]-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5841644
• LogD (pH = 7.4): 2.358236
• Log P: 3.2086296
• 摩尔折射率: 115.5336 cm^3
• 极化性: 45.684906 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.09
• LOG S: -2.57
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5