ethyl 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 590718
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(C(=O)OCC)(CCc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1[nH]c(nc1C)CC)CCc1ccccc1
• InChI: InChI=1S/C23H33N3O2/c1-4-21-24-18(3)20(25-21)17-26-15-13-23(14-16-26,22(27)28-5-2)12-11-19-9-7-6-8-10-19/h6-10H,4-5,11-17H2,1-3H3,(H,24,25)
• InChIKey: FWQGYXVBESCYHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.463446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2400701
• LogD (pH = 7.4): 3.3349183
• Log P: 3.8259127
• 摩尔折射率: 112.7897 cm^3
• 极化性: 43.928772 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.25
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6