ethyl 3-benzyl-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate

• ChemBase编号: 546989
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(C(=O)OCC)(Cc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1c(C)nn(c1C)CC)Cc1ccccc1
• InChI: InChI=1S/C23H33N3O2/c1-5-26-19(4)21(18(3)24-26)16-25-14-10-13-23(17-25,22(27)28-6-2)15-20-11-8-7-9-12-20/h7-9,11-12H,5-6,10,13-17H2,1-4H3
• InChIKey: JVEDKTOIDZUNSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[(1-ethyl-3,5-dimethyl-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): 0.7411298
• LogD (pH = 7.4): 2.373353
• Log P: 3.8963492
• 摩尔折射率: 124.9365 cm^3
• 极化性: 43.834587 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: 4.51
• LOG S: -3.88
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5