6-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 446253
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(CN(c2nc(C(=O)O)ccc2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-19(2)13-21(17-10-6-7-14(20-17)18(23)24)11-12-22(19)15-8-4-5-9-16(15)25-3/h4-10H,11-13H2,1-3H3,(H,23,24)
• InChIKey: CKAONTCFDVZHBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyridine-2-carboxylic acid
• 别名: 6-[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4261448
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7421445
• LogD (pH = 7.4): 1.1754701
• Log P: 1.756383
• 摩尔折射率: 97.5962 cm^3
• 极化性: 36.481678 Å^3
• 极化表面积: 65.9 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: 2.75
• LOG S: -4.04
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4