{3-[(2-methylphenyl)methyl]-1-(quinoline-8-sulfonyl)piperidin-3-yl}methanol

• ChemBase编号: 584535
• 分子式: C23H26N2O3S
• 平均质量: 410.52914
• 单一同位素质量: 410.1664137
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)S(=O)(=O)c1cccc2c1nccc2)Cc1ccccc1C
• InChI: InChI=1S/C23H26N2O3S/c1-18-7-2-3-8-20(18)15-23(17-26)12-6-14-25(16-23)29(27,28)21-11-4-9-19-10-5-13-24-22(19)21/h2-5,7-11,13,26H,6,12,14-17H2,1H3
• InChIKey: CGAIIBILERZHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-methylphenyl)methyl]-1-(quinoline-8-sulfonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-methylphenyl)methyl]-1-(quinoline-8-sulfonyl)piperidin-3-yl}methanol
• 别名: [3-(2-methylbenzyl)-1-(8-quinolinylsulfonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.058023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5886421
• LogD (pH = 7.4): 3.588646
• Log P: 3.588646
• 摩尔折射率: 114.4542 cm^3
• 极化性: 46.36899 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: 3.45
• LOG S: -4.19
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4