ethyl 1-[3-(2-oxopiperidin-1-yl)propanoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 426267
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C25H36N2O4/c1-2-31-24(30)25(14-8-11-21-9-4-3-5-10-21)15-19-27(20-16-25)23(29)13-18-26-17-7-6-12-22(26)28/h3-5,9-10H,2,6-8,11-20H2,1H3
• InChIKey: WZYOHJAASCEDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(2-oxopiperidin-1-yl)propanoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(2-oxopiperidin-1-yl)propanoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[3-(2-oxo-1-piperidinyl)propanoyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0433776
• LogD (pH = 7.4): 3.0433779
• Log P: 3.0433779
• 摩尔折射率: 120.4538 cm^3
• 极化性: 46.970737 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.57
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8