1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 453175
• 分子式: C22H30N2O4S
• 平均质量: 418.5496
• 单一同位素质量: 418.19262845
• SMILES: S(=O)(=O)(N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)c1ccccc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)S(=O)(=O)c2ccccc2)C)ccc1OC
• InChI: InChI=1S/C22H30N2O4S/c1-23(15-13-18-11-12-21(27-2)22(16-18)28-3)19-8-7-14-24(17-19)29(25,26)20-9-5-4-6-10-20/h4-6,9-12,16,19H,7-8,13-15,17H2,1-3H3
• InChIKey: FEAFDWWDHQRBGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(phenylsulfonyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6443347
• LogD (pH = 7.4): 2.4165728
• Log P: 3.2086296
• 摩尔折射率: 115.5336 cm^3
• 极化性: 45.683212 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: 4.01
• LOG S: -2.4
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5