1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(pyridin-2-yl)piperidin-4-ol

• ChemBase编号: 363800
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1c(N2CCC(CC2)(c2ncccc2)O)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C21H22N4O/c1-16-15-19(24-20(23-16)17-7-3-2-4-8-17)25-13-10-21(26,11-14-25)18-9-5-6-12-22-18/h2-9,12,15,26H,10-11,13-14H2,1H3
• InChIKey: JOTGRBDAKWWEBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(pyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(pyridin-2-yl)piperidin-4-ol
• 别名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-4-pyridin-2-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.365877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6525178
• LogD (pH = 7.4): 3.426968
• Log P: 3.4532638
• 摩尔折射率: 113.1646 cm^3
• 极化性: 39.513527 Å^3
• 极化表面积: 62.14 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: 2.66
• LOG S: -4.0
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3