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

• ChemBase编号: 585777
• 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(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: Fc1ccccc1CCN1CCCC(C1)CN(S(=O)(=O)C1CC1)C
• InChI: InChI=1S/C18H27FN2O2S/c1-20(24(22,23)17-8-9-17)13-15-5-4-11-21(14-15)12-10-16-6-2-3-7-18(16)19/h2-3,6-7,15,17H,4-5,8-14H2,1H3
• InChIKey: WPQFIZFSPRIDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclopropanesulfonamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclopropanesulfonamide
• 别名: N-({1-[2-(2-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): -0.18881229
• LogD (pH = 7.4): 1.5829597
• Log P: 2.3668454
• 摩尔折射率: 95.0734 cm^3
• 极化性: 37.399933 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