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

• ChemBase编号: 366647
• 分子式: C25H28ClN3O4
• 平均质量: 469.96052
• 单一同位素质量: 469.17683407
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(Cl)cccc2)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C25H28ClN3O4/c1-2-25(19-9-11-28(12-10-19)15-18-5-3-4-6-20(18)26)23(30)29(24(31)27-25)14-17-7-8-21-22(13-17)33-16-32-21/h3-8,13,19H,2,9-12,14-16H2,1H3,(H,27,31)
• InChIKey: KQRYBYJCOCSMEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.707507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6902671
• LogD (pH = 7.4): 3.4471116
• Log P: 4.1043315
• 摩尔折射率: 124.9914 cm^3
• 极化性: 48.858063 Å^3
• 极化表面积: 71.11 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: 4.39
• LOG S: -4.35
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5