2-{[4-(3-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 467134
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)C(N(Cc2c(C(=O)O)cccn2)CC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-13-18(23)22(14-5-3-6-15(11-14)26-2)10-9-21(13)12-17-16(19(24)25)7-4-8-20-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,25)
• InChIKey: VHDONXJUZLHZPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[4-(3-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[4-(3-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1399682
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.48615542
• LogD (pH = 7.4): -1.851331
• Log P: -0.056110073
• 摩尔折射率: 95.6437 cm^3
• 极化性: 36.930714 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.37
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5