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

• ChemBase编号: 472158
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(C(=O)OCC)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1n[nH]c(c1)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-3-28-21(27)22(12-7-11-18-9-5-4-6-10-18)13-8-14-25(16-22)20(26)19-15-17(2)23-24-19/h4-7,9-11,15H,3,8,12-14,16H2,1-2H3,(H,23,24)/b11-7+
• InChIKey: DJPFRGFSHKTKPC-YRNVUSSQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.900612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6368496
• LogD (pH = 7.4): 3.6367228
• Log P: 3.6368566
• 摩尔折射率: 110.6561 cm^3
• 极化性: 41.463684 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: 3.87
• LOG S: -5.09
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5