6-{4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 690823
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(c2ncc(C(=O)O)cc2)CCN(Cc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC)CN1CCN(CC1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-25-16-5-3-15(17(11-16)26-2)13-21-7-9-22(10-8-21)18-6-4-14(12-20-18)19(23)24/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,24)
• InChIKey: MNEAFJGULWZVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-{4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid
• 别名: 6-[4-(2,4-dimethoxybenzyl)piperazin-1-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.8198322
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.2816427
• LogD (pH = 7.4): -0.58686966
• Log P: -0.20363297
• 摩尔折射率: 99.4885 cm^3
• 极化性: 37.54415 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.03
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6