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

• ChemBase编号: 539753
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c(nn(c1)CC)C)CN1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cn(nc1C)CC)Cc1ccccc1C
• InChI: InChI=1S/C23H33N3O2/c1-5-26-16-21(19(4)24-26)15-25-13-9-12-23(17-25,22(27)28-6-2)14-20-11-8-7-10-18(20)3/h7-8,10-11,16H,5-6,9,12-15,17H2,1-4H3
• InChIKey: OERMRFDZKBRTAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(1-ethyl-3-methyl-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): 1.214509
• LogD (pH = 7.4): 2.9317653
• Log P: 4.2102094
• 摩尔折射率: 124.828 cm^3
• 极化性: 43.836174 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.75
• LOG S: -3.8
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5