N-({1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 591232
• 分子式: C15H22ClFN2O2S
• 平均质量: 348.8637832
• 单一同位素质量: 348.10745485
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(c(ccc2Cl)C)F)CCC1)C
• Canonical SMILES: Clc1ccc(c(c1CN1CCCC(C1)CNS(=O)(=O)C)F)C
• InChI: InChI=1S/C15H22ClFN2O2S/c1-11-5-6-14(16)13(15(11)17)10-19-7-3-4-12(9-19)8-18-22(2,20)21/h5-6,12,18H,3-4,7-10H2,1-2H3
• InChIKey: JKYOSQLKJCBGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperidin-3-yl}methyl)methanesulfonamide
• 别名: N-{[1-(6-chloro-2-fluoro-3-methylbenzyl)piperidin-3-yl]methyl}methanesulfonamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.42
• 极化表面积: 49.41 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.304412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7581197
• LogD (pH = 7.4): 2.074814
• Log P: 2.2020314
• 摩尔折射率: 87.8089 cm^3
• 极化性: 34.528713 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4