4-(4-methyl-1H-pyrrole-2-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 767352
• 分子式: C11H15N3O3
• 平均质量: 237.2551
• 单一同位素质量: 237.11134136
• SMILES: c1(C(=O)N2CC(C(=O)O)NCC2)[nH]cc(c1)C
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C11H15N3O3/c1-7-4-8(13-5-7)10(15)14-3-2-12-9(6-14)11(16)17/h4-5,9,12-13H,2-3,6H2,1H3,(H,16,17)
• InChIKey: UBUPALMYCMZKQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrrole-2-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(4-methyl-1H-pyrrole-2-carbonyl)piperazine-2-carboxylic acid
• 别名: 4-[(4-methyl-1H-pyrrol-2-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5143793
• LogD (pH = 7.4): -2.6328855
• Log P: -2.5132656
• 摩尔折射率: 61.1926 cm^3
• 极化性: 23.230635 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 1.6535097

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.81
• LOG S: -2.77
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 2