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

• ChemBase编号: 606266
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: C1(CN(C(=O)CCn2nccc2)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)CCn1cccn1
• InChI: InChI=1S/C23H31N3O3/c1-2-29-22(28)23(13-6-11-20-9-4-3-5-10-20)14-7-16-25(19-23)21(27)12-18-26-17-8-15-24-26/h3-5,8-10,15,17H,2,6-7,11-14,16,18-19H2,1H3
• InChIKey: FPTWSWGCCCXUSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5116208
• LogD (pH = 7.4): 3.511754
• Log P: 3.5117557
• 摩尔折射率: 123.5056 cm^3
• 极化性: 43.681866 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.67
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8