ethyl 4-(2-phenylethyl)-1-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}piperidine-4-carboxylate

• ChemBase编号: 456096
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1)C
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C25H35N3O3/c1-5-31-24(30)25(12-11-21-9-7-6-8-10-21)13-16-27(17-14-25)23(29)20(4)28-18-15-26-22(28)19(2)3/h6-10,15,18-20H,5,11-14,16-17H2,1-4H3
• InChIKey: BCANUERMKLXXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenylethyl)-1-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(2-isopropylimidazol-1-yl)propanoyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3362777
• LogD (pH = 7.4): 4.1543536
• Log P: 4.286964
• 摩尔折射率: 121.4433 cm^3
• 极化性: 47.366005 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.47
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6