{3-[(3-chlorophenyl)methyl]-1-(quinoline-8-sulfonyl)piperidin-3-yl}methanol

• ChemBase编号: 410810
• 分子式: C22H23ClN2O3S
• 平均质量: 430.94762
• 单一同位素质量: 430.11179129
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)S(=O)(=O)c1cccc2c1nccc2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H23ClN2O3S/c23-19-8-1-5-17(13-19)14-22(16-26)10-4-12-25(15-22)29(27,28)20-9-2-6-18-7-3-11-24-21(18)20/h1-3,5-9,11,13,26H,4,10,12,14-16H2
• InChIKey: ARWOWHHTBDBRLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(quinoline-8-sulfonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(quinoline-8-sulfonyl)piperidin-3-yl}methanol
• 别名: [3-(3-chlorobenzyl)-1-(8-quinolinylsulfonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.058036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6792655
• LogD (pH = 7.4): 3.6792693
• Log P: 3.6792693
• 摩尔折射率: 114.2178 cm^3
• 极化性: 46.456306 Å^3
• 极化表面积: 70.5 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: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.66
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4