ethyl 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 684945
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C24H33N3O3/c1-4-30-23(29)24(13-12-20-8-6-5-7-9-20)14-16-27(17-15-24)22(28)11-10-21-18(2)25-26-19(21)3/h5-9H,4,10-17H2,1-3H3,(H,25,26)
• InChIKey: QKIYDWXMDYSIDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4824293
• LogD (pH = 7.4): 3.4858127
• Log P: 3.485856
• 摩尔折射率: 118.7084 cm^3
• 极化性: 45.438004 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: 2.24
• LOG S: -5.75
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7