{3-[(3-chlorophenyl)methyl]-1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-3-yl}methanol

• ChemBase编号: 355605
• 分子式: C20H23ClFNO3S
• 平均质量: 411.9179232
• 单一同位素质量: 411.1071205
• SMILES: S(=O)(=O)(N1CC(Cc2cc(Cl)ccc2)(CO)CCC1)c1cc(ccc1C)F
• Canonical SMILES: OCC1(CCCN(C1)S(=O)(=O)c1cc(F)ccc1C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H23ClFNO3S/c1-15-6-7-18(22)11-19(15)27(25,26)23-9-3-8-20(13-23,14-24)12-16-4-2-5-17(21)10-16/h2,4-7,10-11,24H,3,8-9,12-14H2,1H3
• InChIKey: KHUNRGJSTUWMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-3-yl}methanol
• 别名: {3-(3-chlorobenzyl)-1-[(5-fluoro-2-methylphenyl)sulfonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.058036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.177738
• LogD (pH = 7.4): 4.177738
• Log P: 4.177738
• 摩尔折射率: 105.5541 cm^3
• 极化性: 41.31331 Å^3
• 极化表面积: 57.61 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: 4.35
• LOG S: -4.62
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4