methyl 3-(4-{4-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidine-1-carbonyl)benzoate

• ChemBase编号: 364767
• 分子式: C24H24ClN3O5
• 平均质量: 469.91746
• 单一同位素质量: 469.14044856
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(Cl)cccc1)C1CCN(C(=O)c2cc(C(=O)OC)ccc2)CC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1Cl
• InChI: InChI=1S/C24H24ClN3O5/c1-33-21(30)16-7-4-6-15(13-16)20(29)28-11-9-18(10-12-28)24(22(31)26-23(32)27-24)14-17-5-2-3-8-19(17)25/h2-8,13,18H,9-12,14H2,1H3,(H2,26,27,31,32)
• InChIKey: BCERUXKOAJOQIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{4-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidine-1-carbonyl)benzoate
• IUPAC传统名: methyl 3-(4-{4-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidine-1-carbonyl)benzoate
• 别名: methyl 3-({4-[4-(2-chlorobenzyl)-2,5-dioxo-4-imidazolidinyl]-1-piperidinyl}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 9.847831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0268059
• LogD (pH = 7.4): 3.0252972
• Log P: 3.0268254
• 摩尔折射率: 122.1646 cm^3
• 极化性: 46.65821 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: 2.06
• LOG S: -5.5
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5