1-methyl-4-(2-methyl-1,8-naphthyridine-3-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 683489
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(C(=O)N2CC(N(CC2)C)C(=O)O)c(nc2c(c1)cccn2)C
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1cc2cccnc2nc1C
• InChI: InChI=1S/C16H18N4O3/c1-10-12(8-11-4-3-5-17-14(11)18-10)15(21)20-7-6-19(2)13(9-20)16(22)23/h3-5,8,13H,6-7,9H2,1-2H3,(H,22,23)
• InChIKey: OIIHIFXNCHYTSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-methyl-1,8-naphthyridine-3-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-(2-methyl-1,8-naphthyridine-3-carbonyl)piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(2-methyl-1,8-naphthyridin-3-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2170342
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4693627
• LogD (pH = 7.4): -2.7490325
• Log P: -2.4642367
• 摩尔折射率: 84.7385 cm^3
• 极化性: 32.359177 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -4.84
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2