4-(5-methylpyridin-2-yl)-1-(quinolin-2-yl)piperidin-4-ol

• ChemBase编号: 394559
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: n1c(N2CCC(c3ncc(cc3)C)(CC2)O)ccc2c1cccc2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H21N3O/c1-15-6-8-18(21-14-15)20(24)10-12-23(13-11-20)19-9-7-16-4-2-3-5-17(16)22-19/h2-9,14,24H,10-13H2,1H3
• InChIKey: DCCHKTSFSCOFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-(quinolin-2-yl)piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-(quinolin-2-yl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-quinolin-2-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9122694
• LogD (pH = 7.4): 3.4694643
• Log P: 3.4813025
• 摩尔折射率: 95.4602 cm^3
• 极化性: 37.671062 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.74
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2