1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 565943
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(N2CCC(c3ncc(cc3)C)(CC2)O)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H27N5O2/c1-15-4-5-17(22-13-15)20(27)7-11-24(12-8-20)19-21-9-6-18(23-19)25-10-2-3-16(26)14-25/h4-6,9,13,16,26-27H,2-3,7-8,10-12,14H2,1H3
• InChIKey: FNFZBKZMOQBNNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.383171
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.69275516
• LogD (pH = 7.4): 1.8458983
• Log P: 1.96243
• 摩尔折射率: 106.0813 cm^3
• 极化性: 39.47787 Å^3
• 极化表面积: 85.61 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: 2
• Log P: 1.2
• LOG S: -2.92
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 3