1-[(8-chloroquinolin-2-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 509081
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: n1c2c(Cl)cccc2ccc1CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C21H22ClN3O/c1-15-5-8-19(23-13-15)21(26)9-11-25(12-10-21)14-17-7-6-16-3-2-4-18(22)20(16)24-17/h2-8,13,26H,9-12,14H2,1H3
• InChIKey: OCMLCLOOUHYSRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-chloroquinolin-2-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[(8-chloroquinolin-2-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(8-chloroquinolin-2-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.08209
• LogD (pH = 7.4): 3.3092017
• Log P: 3.4057145
• 摩尔折射率: 103.5434 cm^3
• 极化性: 41.76332 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.0
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3