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

• ChemBase编号: 503272
• 分子式: C25H26FN3O5
• 平均质量: 467.4894432
• 单一同位素质量: 467.18564917
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(C(=O)OC)cc2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H26FN3O5/c1-25(23(32)29(24(33)27-25)15-16-3-9-20(26)10-4-16)19-11-13-28(14-12-19)21(30)17-5-7-18(8-6-17)22(31)34-2/h3-10,19H,11-15H2,1-2H3,(H,27,33)
• InChIKey: RNWUAZAOBHVPJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.645362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8573022
• LogD (pH = 7.4): 2.8570614
• Log P: 2.8573055
• 摩尔折射率: 122.4665 cm^3
• 极化性: 46.30041 Å^3
• 极化表面积: 96.02 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: 2.46
• LOG S: -7.07
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 5