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

• ChemBase编号: 579075
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C23H33N3O3/c1-4-21-24-18(3)20(25-21)17-26-14-11-23(12-15-26,22(27)28-5-2)13-16-29-19-9-7-6-8-10-19/h6-10H,4-5,11-17H2,1-3H3,(H,24,25)
• InChIKey: QKOOATWKHBHDCW-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-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.463446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6657587
• LogD (pH = 7.4): 2.7202902
• Log P: 3.145013
• 摩尔折射率: 114.2823 cm^3
• 极化性: 44.601654 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.74
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7