4-(2,3-dihydro-1H-inden-5-yloxy)-1-(1H-pyrazole-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 471557
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3cc4c(cc3)CCC4)CC2)n[nH]cc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1n[nH]cc1)Oc1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H21N3O4/c23-17(16-6-9-20-21-16)22-10-7-19(8-11-22,18(24)25)26-15-5-4-13-2-1-3-14(13)12-15/h4-6,9,12H,1-3,7-8,10-11H2,(H,20,21)(H,24,25)
• InChIKey: YMJJRJSUWUDOJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5164373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35114905
• LogD (pH = 7.4): -1.0437146
• Log P: 2.3272998
• 摩尔折射率: 95.235 cm^3
• 极化性: 35.782158 Å^3
• 极化表面积: 95.52 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.74
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4