N-({1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 604611
• 分子式: C21H27FN2O3S
• 平均质量: 406.5140832
• 单一同位素质量: 406.17264195
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(c(cc2)F)OC)CCC1)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C21H27FN2O3S/c1-27-21-12-18(9-10-20(21)22)14-24-11-5-8-19(15-24)13-23-28(25,26)16-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,19,23H,5,8,11,13-16H2,1H3
• InChIKey: JFGCBUVXLANNEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.614334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92605406
• LogD (pH = 7.4): 2.5110505
• Log P: 2.8035562
• 摩尔折射率: 109.1625 cm^3
• 极化性: 42.937943 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.96
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6