ethyl 3-(3-phenylpropyl)-1-[3-(1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 864061
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: C1(CN(C(=O)CCc2c[nH]nc2)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C23H31N3O3/c1-2-29-22(28)23(13-6-10-19-8-4-3-5-9-19)14-7-15-26(18-23)21(27)12-11-20-16-24-25-17-20/h3-5,8-9,16-17H,2,6-7,10-15,18H2,1H3,(H,24,25)
• InChIKey: LJDCAKJHRFSLDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7552578
• LogD (pH = 7.4): 3.7553988
• Log P: 3.7554007
• 摩尔折射率: 113.4142 cm^3
• 极化性: 43.680573 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.02
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8