methyl 1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidine-2-carboxylate

• ChemBase编号: 663336
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)N2C(C(=O)OC)CCCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c1-23-17(22)14-9-5-6-10-20(14)16(21)13-11-18-19-15(13)12-7-3-2-4-8-12/h2-4,7-8,11,14H,5-6,9-10H2,1H3,(H,18,19)
• InChIKey: HIMONSPVDZEJSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidine-2-carboxylate
• IUPAC传统名: methyl 1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidine-2-carboxylate
• 别名: methyl 1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]piperidine-2-carboxylate

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.86
• LOG S: -3.93
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.2946687
• LogD (pH = 7.4): 2.2944977
• Log P: 2.2946978
• 摩尔折射率: 86.1224 cm^3
• 极化性: 33.85006 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.733962
• 质子受体: 3
• 质子供体: 1