ethyl 4-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)piperidine-1-carboxylate

• ChemBase编号: 835026
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1[nH]c2c(c1CNC1CCN(C(=O)OCC)CC1)CCCCC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H28N4O2/c1-2-23-17(22)21-10-8-13(9-11-21)18-12-16-14-6-4-3-5-7-15(14)19-20-16/h13,18H,2-12H2,1H3,(H,19,20)
• InChIKey: MZZMBCWNNFOMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)amino]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.42374
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0082879
• LogD (pH = 7.4): 0.65963596
• Log P: 1.8079666
• 摩尔折射率: 90.6804 cm^3
• 极化性: 34.73694 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.34
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5