1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 742907
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C21H27N3O5/c1-20(2)18(26)22-19(27)24(20)11-17(25)23-8-4-7-21(3,12-23)10-14-5-6-15-16(9-14)29-13-28-15/h5-6,9H,4,7-8,10-13H2,1-3H3,(H,22,26,27)
• InChIKey: RDSLOQFKUSHHIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• 别名: 1-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.144607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6883147
• LogD (pH = 7.4): 1.6875521
• Log P: 1.6883245
• 摩尔折射率: 104.3248 cm^3
• 极化性: 40.808002 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.96
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4