{4-[(4-methoxyphenyl)methyl]-1-(quinoline-8-sulfonyl)piperidin-4-yl}methanol

• ChemBase编号: 644841
• 分子式: C23H26N2O4S
• 平均质量: 426.52854
• 单一同位素质量: 426.16132832
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1cccc2c1nccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H26N2O4S/c1-29-20-9-7-18(8-10-20)16-23(17-26)11-14-25(15-12-23)30(27,28)21-6-2-4-19-5-3-13-24-22(19)21/h2-10,13,26H,11-12,14-17H2,1H3
• InChIKey: YFEFPUDSEDOFMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methoxyphenyl)methyl]-1-(quinoline-8-sulfonyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-methoxyphenyl)methyl]-1-(quinoline-8-sulfonyl)piperidin-4-yl}methanol
• 别名: [4-(4-methoxybenzyl)-1-(8-quinolinylsulfonyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.761642
• LogD (pH = 7.4): 2.7616458
• Log P: 2.761646
• 摩尔折射率: 116.0302 cm^3
• 极化性: 47.036274 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.9
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4