1-(2-methyloxolane-2-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 547493
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)C2(OCCC2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)C1(C)CCCO1)n1cccn1
• InChI: InChI=1S/C15H21N3O4/c1-14(4-2-11-22-14)12(19)17-9-5-15(6-10-17,13(20)21)18-8-3-7-16-18/h3,7-8H,2,4-6,9-11H2,1H3,(H,20,21)
• InChIKey: AYGNTFCBKCOXAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyloxolane-2-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-methyloxolane-2-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2-methyltetrahydrofuran-2-yl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7773302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4964174
• LogD (pH = 7.4): -3.039665
• Log P: 0.13609017
• 摩尔折射率: 89.2611 cm^3
• 极化性: 30.287508 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.84
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3