N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclopropanesulfonamide

• ChemBase编号: 636689
• 分子式: C18H27FN2O2S
• 平均质量: 354.4825832
• 单一同位素质量: 354.17772733
• SMILES: S(=O)(=O)(C1CC1)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(S(=O)(=O)C1CC1)C
• InChI: InChI=1S/C18H27FN2O2S/c1-20(24(22,23)18-8-9-18)13-16-3-2-11-21(14-16)12-10-15-4-6-17(19)7-5-15/h4-7,16,18H,2-3,8-14H2,1H3
• InChIKey: BYXMUHXNQSGUIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclopropanesulfonamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclopropanesulfonamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclopropanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.443702
• LogD (pH = 7.4): 1.3188037
• Log P: 2.3668454
• 摩尔折射率: 95.0734 cm^3
• 极化性: 37.39822 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.36
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6