5-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl}-5-[(2-chlorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 314962
• 分子式: C25H26ClN3O5
• 平均质量: 483.94404
• 单一同位素质量: 483.15609863
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(Cl)cccc1)C1CCN(C(=O)CCc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H26ClN3O5/c26-19-4-2-1-3-17(19)14-25(23(31)27-24(32)28-25)18-9-11-29(12-10-18)22(30)8-6-16-5-7-20-21(13-16)34-15-33-20/h1-5,7,13,18H,6,8-12,14-15H2,(H2,27,28,31,32)
• InChIKey: ZKUBGVLDSUMUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl}-5-[(2-chlorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl}-5-[(2-chlorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-{1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-piperidinyl}-5-(2-chlorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.887148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0712981
• LogD (pH = 7.4): 3.0699198
• Log P: 3.071316
• 摩尔折射率: 124.5586 cm^3
• 极化性: 48.58924 Å^3
• 极化表面积: 96.97 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: 1.79
• LOG S: -4.47
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6