N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyrrolidine-1-sulfonamide

• ChemBase编号: 539295
• 分子式: C20H33N3O3S
• 平均质量: 395.55932
• 单一同位素质量: 395.22426293
• SMILES: S(=O)(=O)(N1CCCC1)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C20H33N3O3S/c1-21(27(24,25)23-12-3-4-13-23)17-19-10-15-22(16-11-19)14-9-18-5-7-20(26-2)8-6-18/h5-8,19H,3-4,9-17H2,1-2H3
• InChIKey: FBHXGLJJGNUEKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyrrolidine-1-sulfonamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyrrolidine-1-sulfonamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-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): -1.4548773
• LogD (pH = 7.4): 0.20913227
• Log P: 1.6520678
• 摩尔折射率: 110.0693 cm^3
• 极化性: 43.61411 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: 1.73
• LOG S: -2.55
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6