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

• ChemBase编号: 367168
• 分子式: C21H26ClNO3S
• 平均质量: 407.95404
• 单一同位素质量: 407.13219238
• SMILES: S(=O)(=O)(N1CC(Cc2cc(Cl)ccc2)(CO)CCC1)c1c(ccc(c1)C)C
• Canonical SMILES: OCC1(CCCN(C1)S(=O)(=O)c1cc(C)ccc1C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H26ClNO3S/c1-16-7-8-17(2)20(11-16)27(25,26)23-10-4-9-21(14-23,15-24)13-18-5-3-6-19(22)12-18/h3,5-8,11-12,24H,4,9-10,13-15H2,1-2H3
• InChIKey: YMINTTSJVVTJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylbenzenesulfonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylbenzenesulfonyl)piperidin-3-yl}methanol
• 别名: {3-(3-chlorobenzyl)-1-[(2,5-dimethylphenyl)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): 4.5484576
• LogD (pH = 7.4): 4.5484576
• Log P: 4.5484576
• 摩尔折射率: 110.3789 cm^3
• 极化性: 43.37288 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: 4.71
• LOG S: -4.84
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4