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

• ChemBase编号: 501098
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3cc(OC)ccc3)CCC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1[nH]nc(c1)CC(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H33N3O4/c1-5-31-23(29)24(15-18-8-6-9-20(13-18)30-4)10-7-11-27(16-24)22(28)21-14-19(25-26-21)12-17(2)3/h6,8-9,13-14,17H,5,7,10-12,15-16H2,1-4H3,(H,25,26)
• InChIKey: UPDMGHITSCSPIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.752259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7672136
• LogD (pH = 7.4): 3.7654731
• Log P: 3.7673528
• 摩尔折射率: 120.2685 cm^3
• 极化性: 45.99515 Å^3
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.0
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 5