ethyl 4-[6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 699216
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(C(=O)OCC)CC2)C1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O4/c1-2-28-21(27)23-14-12-22(13-15-23)20(26)18-8-9-19(25)24(16-18)11-10-17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3
• InChIKey: APQUGCKROGXRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[6-oxo-1-(2-phenylethyl)-3-piperidinyl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1709439
• LogD (pH = 7.4): 1.1709442
• Log P: 1.1709442
• 摩尔折射率: 105.5182 cm^3
• 极化性: 40.838203 Å^3
• 极化表面积: 70.16 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: 2.62
• LOG S: -2.93
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4