ethyl 1-[(2-ethylphenyl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 544191
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)Nc1c(CC)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)Nc1ccccc1CC
• InChI: InChI=1S/C26H34N2O3/c1-3-22-14-8-9-15-23(22)27-25(30)28-19-17-26(18-20-28,24(29)31-4-2)16-10-13-21-11-6-5-7-12-21/h5-9,11-12,14-15H,3-4,10,13,16-20H2,1-2H3,(H,27,30)
• InChIKey: FCJTWXHTKYQDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-ethylphenyl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-ethylphenyl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(2-ethylphenyl)amino]carbonyl}-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.5366335
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.8820896
• LogD (pH = 7.4): 5.8820896
• Log P: 5.8820896
• 摩尔折射率: 125.3319 cm^3
• 极化性: 47.921803 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.7
• LOG S: -7.47
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6