{3-[(3-chlorophenyl)methyl]-1-(4-fluorobenzenesulfonyl)piperidin-3-yl}methanol

• ChemBase编号: 342866
• 分子式: C19H21ClFNO3S
• 平均质量: 397.8913432
• 单一同位素质量: 397.09147044
• SMILES: S(=O)(=O)(N1CC(Cc2cc(Cl)ccc2)(CO)CCC1)c1ccc(cc1)F
• Canonical SMILES: OCC1(CCCN(C1)S(=O)(=O)c1ccc(cc1)F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClFNO3S/c20-16-4-1-3-15(11-16)12-19(14-23)9-2-10-22(13-19)26(24,25)18-7-5-17(21)6-8-18/h1,3-8,11,23H,2,9-10,12-14H2
• InChIKey: QXDZXYWHYBABTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(4-fluorobenzenesulfonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(4-fluorobenzenesulfonyl)piperidin-3-yl}methanol
• 别名: {3-(3-chlorobenzyl)-1-[(4-fluorophenyl)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): 3.6643167
• LogD (pH = 7.4): 3.6643167
• Log P: 3.6643167
• 摩尔折射率: 100.5129 cm^3
• 极化性: 39.55348 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: 3.85
• LOG S: -4.63
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4