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

• ChemBase编号: 499102
• 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(Cc2cc(Cl)ccc2)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C25H28ClN3O4/c1-2-25(19-8-10-28(11-9-19)14-17-4-3-5-20(26)12-17)23(30)29(24(31)27-25)15-18-6-7-21-22(13-18)33-16-32-21/h3-7,12-13,19H,2,8-11,14-16H2,1H3,(H,27,31)
• InChIKey: XADDVJTYRDFJDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.957188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6652086
• LogD (pH = 7.4): 3.425716
• Log P: 4.1043315
• 摩尔折射率: 124.9914 cm^3
• 极化性: 48.854168 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: -4.67
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5