1-[2-(5-chloro-2-methoxypyridin-4-yl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 770856
• 分子式: C15H17ClN4O2
• 平均质量: 320.77408
• 单一同位素质量: 320.10400348
• SMILES: n1c(c2c(cnc(c2)OC)Cl)nccc1N1CCC(CC1)O
• Canonical SMILES: COc1ncc(c(c1)c1nccc(n1)N1CCC(CC1)O)Cl
• InChI: InChI=1S/C15H17ClN4O2/c1-22-14-8-11(12(16)9-18-14)15-17-5-2-13(19-15)20-6-3-10(21)4-7-20/h2,5,8-10,21H,3-4,6-7H2,1H3
• InChIKey: IFVHSSOTDDRUJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-chloro-2-methoxypyridin-4-yl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-(5-chloro-2-methoxypyridin-4-yl)pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[2-(5-chloro-2-methoxypyridin-4-yl)pyrimidin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2776275
• LogD (pH = 7.4): 2.3282185
• Log P: 2.3289042
• 摩尔折射率: 96.0244 cm^3
• 极化性: 32.59959 Å^3
• 极化表面积: 71.37 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.94
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 3