ethyl 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 497589
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(C(=O)OCC)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1n[nH]c2c1CCC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H29N3O3/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/h3-5,7,9-11H,2,6,8,12-17H2,1H3,(H,25,26)/b11-7+
• InChIKey: KDRFPIFNUWHHPG-YRNVUSSQSA-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-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 3-[(2E)-3-phenyl-2-propen-1-yl]-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.9433365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2090707
• LogD (pH = 7.4): 4.2090745
• Log P: 4.2090745
• 摩尔折射率: 118.4191 cm^3
• 极化性: 44.33968 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.43
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5