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

• ChemBase编号: 718301
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: S(=O)(=O)(C1CC1)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(S(=O)(=O)C1CC1)C
• InChI: InChI=1S/C19H30N2O3S/c1-20(25(22,23)19-7-8-19)15-17-10-13-21(14-11-17)12-9-16-3-5-18(24-2)6-4-16/h3-6,17,19H,7-15H2,1-2H3
• InChIKey: PZMKAPISTXPVMH-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-methylcyclopropanesulfonamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclopropanesulfonamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclopropanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87970686
• LogD (pH = 7.4): 0.86496216
• Log P: 2.0249155
• 摩尔折射率: 101.419 cm^3
• 极化性: 40.246002 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.37
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7