ethyl 1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 542071
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C24H33N3O3/c1-4-20-18(3)21(26-25-20)22(28)27-16-14-24(15-17-27,23(29)30-5-2)13-9-12-19-10-7-6-8-11-19/h6-8,10-11H,4-5,9,12-17H2,1-3H3,(H,25,26)
• InChIKey: HNVLITCLXPEJNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.711914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.439974
• LogD (pH = 7.4): 4.4400654
• Log P: 4.440088
• 摩尔折射率: 119.0529 cm^3
• 极化性: 45.15747 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.78
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6