ethyl 1-[1-(cyclohexylmethyl)-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 490320
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(C(=O)OCC)CC2)C1)CC1CCCCC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C21H34N2O4/c1-2-27-21(26)17-10-12-22(13-11-17)20(25)18-8-9-19(24)23(15-18)14-16-6-4-3-5-7-16/h16-18H,2-15H2,1H3
• InChIKey: FITZRBIBDFKXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(cyclohexylmethyl)-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[1-(cyclohexylmethyl)-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate
• 别名: ethyl 1-{[1-(cyclohexylmethyl)-6-oxo-3-piperidinyl]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7977921
• LogD (pH = 7.4): 1.7977928
• Log P: 1.7977928
• 摩尔折射率: 103.1017 cm^3
• 极化性: 40.429066 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.19
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4