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

• ChemBase编号: 571405
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(C(=O)N2CCC(n3cncc3)(C(=O)O)CC2)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C19H21N3O3/c23-16(18(6-7-18)15-4-2-1-3-5-15)21-11-8-19(9-12-21,17(24)25)22-13-10-20-14-22/h1-5,10,13-14H,6-9,11-12H2,(H,24,25)
• InChIKey: DVBCAHCMTNYVEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.69316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67187095
• LogD (pH = 7.4): -0.04531717
• Log P: 0.6972769
• 摩尔折射率: 91.7514 cm^3
• 极化性: 35.43002 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: 1.49
• LOG S: -2.95
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4