ethyl 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 692270
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3c(C)cccc3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H29N3O3/c1-3-29-22(28)23(14-18-8-5-4-7-16(18)2)11-6-12-26(15-23)21(27)20-13-19(24-25-20)17-9-10-17/h4-5,7-8,13,17H,3,6,9-12,14-15H2,1-2H3,(H,24,25)
• InChIKey: QFPJGSDVUGMVII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.686576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.786001
• LogD (pH = 7.4): 3.7839327
• Log P: 3.7861183
• 摩尔折射率: 112.4692 cm^3
• 极化性: 42.666744 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: 4.16
• LOG S: -5.65
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5