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

• ChemBase编号: 313981
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(nn1C)CC)Cc1ccccc1C
• InChI: InChI=1S/C23H31N3O3/c1-5-19-14-20(25(4)24-19)21(27)26-13-9-12-23(16-26,22(28)29-6-2)15-18-11-8-7-10-17(18)3/h7-8,10-11,14H,5-6,9,12-13,15-16H2,1-4H3
• InChIKey: SHHSGJYBLAWQRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 43.312172 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8304396
• LogD (pH = 7.4): 3.8305328
• Log P: 3.830534
• 摩尔折射率: 124.9129 cm^3

Provided by Chembridge

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.54