4-(4-methyl-3-phenylpiperazine-1-carbonyl)pyridin-3-ol

• ChemBase编号: 318792
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(C(=O)c2c(O)cncc2)CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1ccncc1O
• InChI: InChI=1S/C17H19N3O2/c1-19-9-10-20(12-15(19)13-5-3-2-4-6-13)17(22)14-7-8-18-11-16(14)21/h2-8,11,15,21H,9-10,12H2,1H3
• InChIKey: UOWAKJHHRJEJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-3-phenylpiperazine-1-carbonyl)pyridin-3-ol
• IUPAC传统名: 4-(4-methyl-3-phenylpiperazine-1-carbonyl)pyridin-3-ol
• 别名: 4-[(4-methyl-3-phenylpiperazin-1-yl)carbonyl]pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.507529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7463777
• LogD (pH = 7.4): 1.6474266
• Log P: 1.68843
• 摩尔折射率: 85.0867 cm^3
• 极化性: 32.465637 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.56
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2