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

• ChemBase编号: 606110
• 分子式: C16H25FN2O2S
• 平均质量: 328.4453032
• 单一同位素质量: 328.16207727
• SMILES: S(=O)(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)C
• Canonical SMILES: Fc1ccccc1CCN1CCC(CC1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H25FN2O2S/c1-18(22(2,20)21)13-14-7-10-19(11-8-14)12-9-15-5-3-4-6-16(15)17/h3-6,14H,7-13H2,1-2H3
• InChIKey: GTJVTRMWEPFZTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9673478
• LogD (pH = 7.4): 0.8021867
• Log P: 1.5553458
• 摩尔折射率: 87.7134 cm^3
• 极化性: 34.448643 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.89
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5