ethyl 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 332064
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cn1nc(cc1C)C)Cc1ccccc1C
• InChI: InChI=1S/C23H31N3O3/c1-5-29-22(28)23(14-20-10-7-6-9-17(20)2)11-8-12-25(16-23)21(27)15-26-19(4)13-18(3)24-26/h6-7,9-10,13H,5,8,11-12,14-16H2,1-4H3
• InChIKey: UVQXZRUZMIOHCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2274413
• LogD (pH = 7.4): 3.2299268
• Log P: 3.2299585
• 摩尔折射率: 124.3866 cm^3
• 极化性: 43.521496 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.41
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5