ethyl 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase编号: 349725
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: C1(CN(C(=O)CCn2c(ncc2)CC)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCn1ccnc1CC)CCCc1ccccc1
• InChI: InChI=1S/C25H35N3O3/c1-3-22-26-16-19-27(22)18-13-23(29)28-17-9-15-25(20-28,24(30)31-4-2)14-8-12-21-10-6-5-7-11-21/h5-7,10-11,16,19H,3-4,8-9,12-15,17-18,20H2,1-2H3
• InChIKey: CHRADXZPIFOFMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(2-ethylimidazol-1-yl)propanoyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-(3-phenylpropyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0187473
• LogD (pH = 7.4): 3.8157623
• Log P: 4.0127025
• 摩尔折射率: 121.5213 cm^3
• 极化性: 47.291714 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.7
• LOG S: -5.32
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8