ethyl 2-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]amino}acetate

• ChemBase编号: 541552
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)NCC(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C23H26N2O4/c1-2-29-20(26)13-24-23(28)25-12-4-6-17(14-25)22(27)19-11-10-16-9-8-15-5-3-7-18(19)21(15)16/h3,5,7,10-11,17H,2,4,6,8-9,12-14H2,1H3,(H,24,28)
• InChIKey: UQLRHWMJLYXLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]amino}acetate
• IUPAC传统名: ethyl 2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonylamino]acetate
• 别名: ethyl N-{[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 14.659589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8237305
• LogD (pH = 7.4): 2.8237305
• Log P: 2.8237305
• 摩尔折射率: 110.2104 cm^3
• 极化性: 43.317696 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 4.33
• LOG S: -5.92
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4