1-(1-phenylcyclopropanecarbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 646880
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(C(=O)N2CCC(n3nccc3)(C(=O)O)CC2)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C19H21N3O3/c23-16(18(7-8-18)15-5-2-1-3-6-15)21-13-9-19(10-14-21,17(24)25)22-12-4-11-20-22/h1-6,11-12H,7-10,13-14H2,(H,24,25)
• InChIKey: FDZKJXMUEYORKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7317238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05207691
• LogD (pH = 7.4): -1.4662477
• Log P: 1.7221869
• 摩尔折射率: 102.8033 cm^3
• 极化性: 35.4246 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.26
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4