4-(1H-pyrazol-1-yl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 439403
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C1(n2nccc2)(C(=O)O)CCN(CC1)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccc(cc1)n1cccn1)n1cccn1
• InChI: InChI=1S/C19H21N5O2/c25-18(26)19(24-12-2-10-21-24)7-13-22(14-8-19)15-16-3-5-17(6-4-16)23-11-1-9-20-23/h1-6,9-12H,7-8,13-15H2,(H,25,26)
• InChIKey: XYSCWIHNQOUCAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-1-yl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(pyrazol-1-yl)-1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(1H-pyrazol-1-yl)-1-[4-(1H-pyrazol-1-yl)benzyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5173585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.78925467
• LogD (pH = 7.4): -0.79410195
• Log P: -0.786927
• 摩尔折射率: 109.5112 cm^3
• 极化性: 38.001595 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.37
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5