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

• ChemBase编号: 401743
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C24H33N3O3/c1-4-27-21(18-19(3)25-27)22(28)26-16-14-24(15-17-26,23(29)30-5-2)13-9-12-20-10-7-6-8-11-20/h6-8,10-11,18H,4-5,9,12-17H2,1-3H3
• InChIKey: MTDCZGWVJZJZRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.706502
• LogD (pH = 7.4): 3.706613
• Log P: 3.7066145
• 摩尔折射率: 129.3494 cm^3
• 极化性: 45.153896 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -6.48
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6