ethyl 4-(4-cyclohexyl-3-oxopiperazin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 373036
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1(C(=O)CN(C2CCN(C(=O)OCC)CC2)CC1)C1CCCCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C18H31N3O3/c1-2-24-18(23)19-10-8-15(9-11-19)20-12-13-21(17(22)14-20)16-6-4-3-5-7-16/h15-16H,2-14H2,1H3
• InChIKey: MACWAEZZDGTMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-cyclohexyl-3-oxopiperazin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-cyclohexyl-3-oxopiperazin-1-yl)piperidine-1-carboxylate
• 别名: ethyl 4-(4-cyclohexyl-3-oxopiperazin-1-yl)piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.012906068
• LogD (pH = 7.4): 1.0989461
• Log P: 1.1661074
• 摩尔折射率: 92.828 cm^3
• 极化性: 36.349434 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.29
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4