methyl 2-(4-{4-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidine-1-carbonyl)benzoate

• ChemBase编号: 405893
• 分子式: C24H24FN3O5
• 平均质量: 453.4628632
• 单一同位素质量: 453.1699991
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(C(=O)c2c(C(=O)OC)cccc2)CC1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1F
• InChI: InChI=1S/C24H24FN3O5/c1-33-21(30)18-8-4-3-7-17(18)20(29)28-12-10-16(11-13-28)24(22(31)26-23(32)27-24)14-15-6-2-5-9-19(15)25/h2-9,16H,10-14H2,1H3,(H2,26,27,31,32)
• InChIKey: YVHMZMQTJBTEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{4-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidine-1-carbonyl)benzoate
• IUPAC传统名: methyl 2-(4-{4-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidine-1-carbonyl)benzoate
• 别名: methyl 2-({4-[4-(2-fluorobenzyl)-2,5-dioxo-4-imidazolidinyl]-1-piperidinyl}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 9.583268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.565447
• LogD (pH = 7.4): 2.5626767
• Log P: 2.5654826
• 摩尔折射率: 117.5762 cm^3
• 极化性: 44.47544 Å^3
• 极化表面积: 104.81 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: 2
• Log P: 1.49
• LOG S: -5.2
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5