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

• ChemBase编号: 542062
• 分子式: C20H24ClFN2O3S
• 平均质量: 426.9325632
• 单一同位素质量: 426.11801954
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(cc(cc2)F)Cl)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C20H24ClFN2O3S/c1-27-18-6-8-19(9-7-18)28(25,26)23-12-15-3-2-10-24(13-15)14-16-4-5-17(22)11-20(16)21/h4-9,11,15,23H,2-3,10,12-14H2,1H3
• InChIKey: WWMWWGCOHBQQFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl}methyl)-4-methoxybenzene-1-sulfonamide
• IUPAC传统名: N-({1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl}methyl)-4-methoxybenzenesulfonamide
• 别名: N-{[1-(2-chloro-4-fluorobenzyl)-3-piperidinyl]methyl}-4-methoxybenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.220404
• LogD (pH = 7.4): 3.5229084
• Log P: 3.6454647
• 摩尔折射率: 109.3799 cm^3
• 极化性: 42.97631 Å^3
• 极化表面积: 58.64 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: 5
• 质子供体: 1
• Log P: 4.52
• LOG S: -4.02
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5