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

• ChemBase编号: 486645
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C24H34N2O4/c1-2-30-23(29)24(13-8-11-20-9-4-3-5-10-20)14-17-25(18-15-24)22(28)19-26-16-7-6-12-21(26)27/h3-5,9-10H,2,6-8,11-19H2,1H3
• InChIKey: AJQAGYPNSJHNBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.478653
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8063653
• LogD (pH = 7.4): 2.8063653
• Log P: 2.8063653
• 摩尔折射率: 115.7544 cm^3
• 极化性: 45.131428 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.81
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7