3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

• ChemBase编号: 436432
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(c(ccc2)C)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C27H31N3O5/c1-4-27(20-10-12-29(13-11-20)24(31)21-7-5-6-17(2)18(21)3)25(32)30(26(33)28-27)15-19-8-9-22-23(14-19)35-16-34-22/h5-9,14,20H,4,10-13,15-16H2,1-3H3,(H,28,33)
• InChIKey: IJWLBJUUHUCJFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.117578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.883724
• LogD (pH = 7.4): 3.883643
• Log P: 3.8837252
• 摩尔折射率: 130.5981 cm^3
• 极化性: 49.990612 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 3.26
• LOG S: -5.75
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4