N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrrolidine-1-sulfonamide

• ChemBase编号: 832155
• 分子式: C20H33N3O3S
• 平均质量: 395.55932
• 单一同位素质量: 395.22426293
• SMILES: S(=O)(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)N1CCCC1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C20H33N3O3S/c1-21(27(24,25)23-13-5-6-14-23)16-18-8-7-12-22(17-18)15-11-19-9-3-4-10-20(19)26-2/h3-4,9-10,18H,5-8,11-17H2,1-2H3
• InChIKey: ZABXRXSRIMZYNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrrolidine-1-sulfonamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrrolidine-1-sulfonamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrrolidine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0952983
• LogD (pH = 7.4): 0.67004263
• Log P: 1.6936245
• 摩尔折射率: 109.9705 cm^3
• 极化性: 43.615616 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.52
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6