ethyl 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 514619
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C26H32N2O3/c1-2-31-26(30)27-15-12-21(13-16-27)28-14-4-6-20(17-28)25(29)23-11-10-19-9-8-18-5-3-7-22(23)24(18)19/h3,5,7,10-11,20-21H,2,4,6,8-9,12-17H2,1H3
• InChIKey: VHJLPOZSSNYTRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 16.411573
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9398475
• LogD (pH = 7.4): 2.649072
• Log P: 3.9558198
• 摩尔折射率: 122.858 cm^3
• 极化性: 48.448048 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.77
• LOG S: -5.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3