{4-[(4-methoxyphenyl)methyl]-1-(quinoline-6-carbonyl)piperidin-4-yl}methanol

• ChemBase编号: 698258
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: C(=O)(N1CCC(Cc2ccc(cc2)OC)(CC1)CO)c1cc2c(nccc2)cc1
• Canonical SMILES: COc1ccc(cc1)CC1(CO)CCN(CC1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C24H26N2O3/c1-29-21-7-4-18(5-8-21)16-24(17-27)10-13-26(14-11-24)23(28)20-6-9-22-19(15-20)3-2-12-25-22/h2-9,12,15,27H,10-11,13-14,16-17H2,1H3
• InChIKey: CUGWPVCMPNCHQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methoxyphenyl)methyl]-1-(quinoline-6-carbonyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-methoxyphenyl)methyl]-1-(quinoline-6-carbonyl)piperidin-4-yl}methanol
• 别名: [4-(4-methoxybenzyl)-1-(quinolin-6-ylcarbonyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9929817
• LogD (pH = 7.4): 3.0060856
• Log P: 3.0062554
• 摩尔折射率: 112.9507 cm^3
• 极化性: 44.602665 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.95
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5