N-{1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 759574
• 分子式: C14H20ClFN2O3S
• 平均质量: 350.8366032
• 单一同位素质量: 350.08671941
• SMILES: S(=O)(=O)(NC1CCN(Cc2c(c(ccc2F)OC)Cl)CC1)C
• Canonical SMILES: COc1ccc(c(c1Cl)CN1CCC(CC1)NS(=O)(=O)C)F
• InChI: InChI=1S/C14H20ClFN2O3S/c1-21-13-4-3-12(16)11(14(13)15)9-18-7-5-10(6-8-18)17-22(2,19)20/h3-4,10,17H,5-9H2,1-2H3
• InChIKey: CBZFBWIGZKNHIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-[1-(2-chloro-6-fluoro-3-methoxybenzyl)piperidin-4-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22726907
• LogD (pH = 7.4): 1.0004839
• Log P: 1.0287812
• 摩尔折射率: 84.5117 cm^3
• 极化性: 33.520996 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.21
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4