1-{1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl}propan-1-ol

• ChemBase编号: 862920
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(N2CCC(CC2)C(O)CC)cc(nc1c1cnccc1)C
• Canonical SMILES: CCC(C1CCN(CC1)c1cc(C)nc(n1)c1cccnc1)O
• InChI: InChI=1S/C18H24N4O/c1-3-16(23)14-6-9-22(10-7-14)17-11-13(2)20-18(21-17)15-5-4-8-19-12-15/h4-5,8,11-12,14,16,23H,3,6-7,9-10H2,1-2H3
• InChIKey: PEFIGTIMPZRWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl}propan-1-ol
• IUPAC传统名: 1-{1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl}propan-1-ol
• 别名: 1-[1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 14.955721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.399716
• LogD (pH = 7.4): 2.856658
• Log P: 2.867141
• 摩尔折射率: 102.7952 cm^3
• 极化性: 35.443275 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.51
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4