1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 489274
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(N2CC(O)CCC2)ccnc1c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)c1nccc(n1)N1CCCC(C1)O
• InChI: InChI=1S/C17H21N3O2/c1-12-10-13(5-6-15(12)22-2)17-18-8-7-16(19-17)20-9-3-4-14(21)11-20/h5-8,10,14,21H,3-4,9,11H2,1-2H3
• InChIKey: XZGVOCCGIWZBOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol
• 别名: 1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9467077
• LogD (pH = 7.4): 3.268187
• Log P: 3.2744033
• 摩尔折射率: 97.8834 cm^3
• 极化性: 33.325333 Å^3
• 极化表面积: 58.48 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: 2.98
• LOG S: -3.92
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3