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

• ChemBase编号: 368921
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(CC(=O)N(Cc2cc(OC)ccc2)CC1)C(C(=O)O)c1cnc(N)cc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(c1ccc(nc1)N)C(=O)O
• InChI: InChI=1S/C19H22N4O4/c1-27-15-4-2-3-13(9-15)11-22-7-8-23(12-17(22)24)18(19(25)26)14-5-6-16(20)21-10-14/h2-6,9-10,18H,7-8,11-12H2,1H3,(H2,20,21)(H,25,26)
• InChIKey: WEFXZADLDRRNKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-aminopyridin-3-yl)-2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}acetic acid
• IUPAC传统名: (6-aminopyridin-3-yl)({4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl})acetic acid
• 别名: (6-aminopyridin-3-yl)[4-(3-methoxybenzyl)-3-oxopiperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.4980552
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1504908
• LogD (pH = 7.4): -2.4868188
• Log P: -1.0242668
• 摩尔折射率: 100.0946 cm^3
• 极化性: 38.116516 Å^3
• 极化表面积: 108.99 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: 2
• Log P: 1.22
• LOG S: -5.01
• 极化表面积: 108.99 Å^2
• 可自由旋转的化学键: 6