1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 749532
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2cc3c(cc2)CCC3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)CCC2)n1cccn1
• InChI: InChI=1S/C19H21N3O3/c23-17(16-6-5-14-3-1-4-15(14)13-16)21-11-7-19(8-12-21,18(24)25)22-10-2-9-20-22/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2,(H,24,25)
• InChIKey: APZHTUCQJICPTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5286953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2420892
• LogD (pH = 7.4): -1.1490972
• Log P: 2.0714064
• 摩尔折射率: 104.3598 cm^3
• 极化性: 35.062103 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.13
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3