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

• ChemBase编号: 751948
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-14-5-10-17(19(24)25)18(21-14)22-11-12-23(20(2,3)13-22)15-6-8-16(26-4)9-7-15/h5-10H,11-13H2,1-4H3,(H,24,25)
• InChIKey: CFDOUXIRPZIALQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.601493
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3944424
• LogD (pH = 7.4): 1.0007193
• Log P: 1.3892292
• 摩尔折射率: 102.5597 cm^3
• 极化性: 38.237896 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: 2.96
• LOG S: -4.32
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4