ethyl 4-(4-{1-[(4-fluorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 670766
• 分子式: C24H33FN4O4
• 平均质量: 460.5416232
• 单一同位素质量: 460.24858378
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C2CCN(C(=O)OCC)CC2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H33FN4O4/c1-3-33-23(32)28-14-10-20(11-15-28)27-12-8-18(9-13-27)24(2)21(30)29(22(31)26-24)16-17-4-6-19(25)7-5-17/h4-7,18,20H,3,8-16H2,1-2H3,(H,26,31)
• InChIKey: KWMXSJTXKPISCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{1-[(4-fluorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-{1-[(4-fluorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)piperidine-1-carboxylate
• 别名: ethyl 4-[1-(4-fluorobenzyl)-4-methyl-2,5-dioxo-4-imidazolidinyl]-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 11.101887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2292773
• LogD (pH = 7.4): 0.3329276
• Log P: 2.0025592
• 摩尔折射率: 121.594 cm^3
• 极化性: 46.86202 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -6.18
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4