N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(propane-2-sulfonyl)piperidin-3-amine

• ChemBase编号: 720506
• 分子式: C19H32N2O4S
• 平均质量: 384.53338
• 单一同位素质量: 384.20827851
• SMILES: S(=O)(=O)(N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)C(C)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)S(=O)(=O)C(C)C)C)ccc1OC
• InChI: InChI=1S/C19H32N2O4S/c1-15(2)26(22,23)21-11-6-7-17(14-21)20(3)12-10-16-8-9-18(24-4)19(13-16)25-5/h8-9,13,15,17H,6-7,10-12,14H2,1-5H3
• InChIKey: VVZJDGOCGWUSPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(propane-2-sulfonyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(propane-2-sulfonyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(isopropylsulfonyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39288124
• LogD (pH = 7.4): 1.37938
• Log P: 2.171865
• 摩尔折射率: 104.7996 cm^3
• 极化性: 41.6598 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: 3.1
• LOG S: -1.93
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4