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

• ChemBase编号: 821011
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(nn(c1)CC)C)CN1CC(C(=O)OCC)(Cc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cn(nc1C)CC)Cc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-4-25-16-20(18(3)23-25)15-24-13-9-12-22(17-24,21(26)27-5-2)14-19-10-7-6-8-11-19/h6-8,10-11,16H,4-5,9,12-15,17H2,1-3H3
• InChIKey: LSWRMAJLGDKKOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6900445
• LogD (pH = 7.4): 2.4031088
• Log P: 3.6967878
• 摩尔折射率: 119.7868 cm^3
• 极化性: 42.070877 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: 4.3
• LOG S: -3.51
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5