ethyl 1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 829139
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(C/C=C/c3ccccc3)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1[nH]nc(c1C)CC)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H31N3O3/c1-4-20-18(3)21(26-25-20)22(28)27-16-10-15-24(17-27,23(29)30-5-2)14-9-13-19-11-7-6-8-12-19/h6-9,11-13H,4-5,10,14-17H2,1-3H3,(H,25,26)/b13-9+
• InChIKey: CFYBPBRONOFJJS-UKTHLTGXSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.707999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.31666
• LogD (pH = 7.4): 4.316751
• Log P: 4.3167734
• 摩尔折射率: 120.0155 cm^3
• 极化性: 45.063812 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: 4.62
• LOG S: -5.46
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5