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

• ChemBase编号: 533256
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(n(nc1)CC)C)CN1CC(C(=O)OCC)(Cc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1C)CC)Cc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-4-25-18(3)20(15-23-25)16-24-13-9-12-22(17-24,21(26)27-5-2)14-19-10-7-6-8-11-19/h6-8,10-11,15H,4-5,9,12-14,16-17H2,1-3H3
• InChIKey: FNIJZQVWQOQZOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[(1-ethyl-5-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): 0.7378605
• LogD (pH = 7.4): 2.4425206
• Log P: 3.764979
• 摩尔折射率: 120.345 cm^3
• 极化性: 42.072353 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: -3.43
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5