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

• ChemBase编号: 698001
• 分子式: C20H28N2O4S2
• 平均质量: 424.57732
• 单一同位素质量: 424.14904939
• SMILES: S(=O)(=O)(N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)c1ccsc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)S(=O)(=O)c2cscc2)C)ccc1OC
• InChI: InChI=1S/C20H28N2O4S2/c1-21(11-8-16-6-7-19(25-2)20(13-16)26-3)17-5-4-10-22(14-17)28(23,24)18-9-12-27-15-18/h6-7,9,12-13,15,17H,4-5,8,10-11,14H2,1-3H3
• InChIKey: ILBGAPMGDANVKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42477673
• LogD (pH = 7.4): 2.197015
• Log P: 2.9890716
• 摩尔折射率: 112.6394 cm^3
• 极化性: 44.38394 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: 3.73
• LOG S: -2.34
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5