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

• ChemBase编号: 689697
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(C(=O)OCC)(Cc2ccccc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)(Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C23H33N3O2/c1-4-13-26-19(3)21(16-24-26)17-25-14-9-12-23(18-25,22(27)28-5-2)15-20-10-7-6-8-11-20/h6-8,10-11,16H,4-5,9,12-15,17-18H2,1-3H3
• InChIKey: MZEQYLDQYAAAAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[(5-methyl-1-propyl-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): 1.2605165
• LogD (pH = 7.4): 2.965233
• Log P: 4.2875013
• 摩尔折射率: 124.869 cm^3
• 极化性: 43.91571 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.83
• LOG S: -3.85
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5