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

• ChemBase编号: 345096
• 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)Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H24ClN3O5/c25-18-4-2-1-3-16(18)13-24(22(30)26-23(31)27-24)17-7-9-28(10-8-17)21(29)12-15-5-6-19-20(11-15)33-14-32-19/h1-6,11,17H,7-10,12-14H2,(H2,26,27,30,31)
• InChIKey: IZSNGANCDVNXDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.875584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6267292
• LogD (pH = 7.4): 2.6253135
• Log P: 2.6267474
• 摩尔折射率: 119.9576 cm^3
• 极化性: 46.756413 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.18
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5