6-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 402701
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: N1(C(=O)CN(c2ncc(C(=O)O)cc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-25-15-4-2-3-13(9-15)11-21-8-7-20(12-17(21)22)16-6-5-14(10-19-16)18(23)24/h2-6,9-10H,7-8,11-12H2,1H3,(H,23,24)
• InChIKey: UISMJPGWMDVYJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carboxylic acid
• 别名: 6-[4-(3-methoxybenzyl)-3-oxo-1-piperazinyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.9777567
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08593182
• LogD (pH = 7.4): -1.1119565
• Log P: -0.018733487
• 摩尔折射率: 92.7064 cm^3
• 极化性: 34.73112 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.49
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5