1-(3,4-dimethoxybenzenesulfonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 714282
• 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(CCc2ccccc2)C)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCCC(C1)N(CCc1ccccc1)C
• 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)20-11-12-21(27-2)22(16-20)28-3/h4-6,8-9,11-12,16,19H,7,10,13-15,17H2,1-3H3
• InChIKey: TZDHCQJXKIAXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxybenzenesulfonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-(3,4-dimethoxybenzenesulfonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-[(3,4-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): 0.58416396
• LogD (pH = 7.4): 2.3582356
• Log P: 3.2086296
• 摩尔折射率: 115.5336 cm^3
• 极化性: 45.684032 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: 4.22
• LOG S: -2.3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5