2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridin-3-ol

• ChemBase编号: 549964
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(CN(C(=O)c2ncccc2O)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1ncccc1O
• InChI: InChI=1S/C19H23N3O3/c1-19(2)13-21(18(24)17-15(23)8-6-10-20-17)11-12-22(19)14-7-4-5-9-16(14)25-3/h4-10,23H,11-13H2,1-3H3
• InChIKey: YIMCOUHUYMRKIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridin-3-ol
• 别名: 2-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.5207515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0592563
• LogD (pH = 7.4): 2.8259728
• Log P: 3.063571
• 摩尔折射率: 96.4506 cm^3
• 极化性: 36.456738 Å^3
• 极化表面积: 65.9 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: 2.46
• LOG S: -3.79
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3