5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridine-2,4-diol

• ChemBase编号: 384651
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1cnc(cc1O)O
• InChI: InChI=1S/C19H23N3O4/c1-19(2)12-21(18(25)15-11-20-17(24)10-16(15)23)8-9-22(19)13-4-6-14(26-3)7-5-13/h4-7,10-11H,8-9,12H2,1-3H3,(H2,20,23,24)
• InChIKey: OPDWAUOMMHCQDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridine-2,4-diol
• IUPAC传统名: 5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridine-2,4-diol
• 别名: 5-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-2,4-pyridinediol

理论计算性质

JChem

• Acid pKa: 8.803527
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9544291
• LogD (pH = 7.4): 2.9517655
• Log P: 2.968613
• 摩尔折射率: 99.117 cm^3
• 极化性: 37.077045 Å^3
• 极化表面积: 86.13 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: 5
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 3