1-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 446949
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C19H21N3O3/c23-17(16-13-15(16)14-5-2-1-3-6-14)21-11-7-19(8-12-21,18(24)25)22-10-4-9-20-22/h1-6,9-10,15-16H,7-8,11-13H2,(H,24,25)/t15-,16+/m0/s1
• InChIKey: NOUYQGCGTXMQOE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6554797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2930841
• LogD (pH = 7.4): -1.7662226
• Log P: 1.4385096
• 摩尔折射率: 102.8509 cm^3
• 极化性: 35.426205 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: 1.75
• LOG S: -3.17
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4