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

• ChemBase编号: 660008
• 分子式: C21H27FN2O2S
• 平均质量: 390.5146832
• 单一同位素质量: 390.17772733
• SMILES: S(=O)(=O)(c1ccc(CN2CC(CCc3ccc(F)cc3)CCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN2O2S/c1-23-27(25,26)21-12-8-19(9-13-21)16-24-14-2-3-18(15-24)5-4-17-6-10-20(22)11-7-17/h6-13,18,23H,2-5,14-16H2,1H3
• InChIKey: HMEWYQWRFPQKQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.184464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2624484
• LogD (pH = 7.4): 3.0155642
• Log P: 3.986947
• 摩尔折射率: 107.7823 cm^3
• 极化性: 42.136257 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 4.03
• LOG S: -4.48
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6