4-(4-methyl-1H-pyrazol-1-yl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 325203
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)N2CCCC2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C15H22N4O3/c1-12-10-16-19(11-12)15(13(20)21)4-8-18(9-5-15)14(22)17-6-2-3-7-17/h10-11H,2-9H2,1H3,(H,20,21)
• InChIKey: HLBFIKTZJVBZGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(pyrrolidin-1-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9100368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2085576
• LogD (pH = 7.4): -2.8178368
• Log P: 0.39396226
• 摩尔折射率: 91.8604 cm^3
• 极化性: 30.63445 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.49
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2