ethyl 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 498449
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(nn(c1)C)C)CN1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cn(nc1C)C)Cc1ccccc1C
• InChI: InChI=1S/C22H31N3O2/c1-5-27-21(26)22(13-19-10-7-6-9-17(19)2)11-8-12-25(16-22)15-20-14-24(4)23-18(20)3/h6-7,9-10,14H,5,8,11-13,15-16H2,1-4H3
• InChIKey: LRCRIUIMDSUXLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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): 0.8313581
• LogD (pH = 7.4): 2.5382848
• Log P: 3.8534012
• 摩尔折射率: 120.0794 cm^3
• 极化性: 41.99311 Å^3
• 极化表面积: 47.36 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: 4.22
• LOG S: -3.44
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5