6-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-2-carboxylic acid

• ChemBase编号: 707297
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: N1(c2nc(C(=O)O)ccc2)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-25-14-5-2-4-13(10-14)11-21-9-8-20(12-17(21)22)16-7-3-6-15(19-16)18(23)24/h2-7,10H,8-9,11-12H2,1H3,(H,23,24)
• InChIKey: VVZGGXQACGXDDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-2-carboxylic acid
• 别名: 6-[4-(3-methoxybenzyl)-3-oxo-1-piperazinyl]-2-pyridinecarboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.1

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 1.725484
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0010925521
• LogD (pH = 7.4): -0.6184449
• Log P: 0.020586636
• 摩尔折射率: 92.3344 cm^3
• 极化性: 34.737675 Å^3
• 极化表面积: 82.97 Å^2