ethyl 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase编号: 672717
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C24H31N3O3/c1-2-30-23(29)24(14-7-11-18-9-4-3-5-10-18)15-8-16-27(17-24)22(28)21-19-12-6-13-20(19)25-26-21/h3-5,9-10H,2,6-8,11-17H2,1H3,(H,25,26)
• InChIKey: AEMRUBXZZZDINF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-phenylpropyl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.943381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.488292
• LogD (pH = 7.4): 4.488296
• Log P: 4.488296
• 摩尔折射率: 117.3025 cm^3
• 极化性: 44.43444 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -5.78
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6