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

• ChemBase编号: 357435
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(N(C)C)cccc2)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C27H32N4O5/c1-4-27(19-11-13-30(14-12-19)24(32)20-7-5-6-8-21(20)29(2)3)25(33)31(26(34)28-27)16-18-9-10-22-23(15-18)36-17-35-22/h5-10,15,19H,4,11-14,16-17H2,1-3H3,(H,28,34)
• InChIKey: MQSKVLXOFZGLOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.031246
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9645896
• LogD (pH = 7.4): 2.9648216
• Log P: 2.9649262
• 摩尔折射率: 134.9443 cm^3
• 极化性: 51.292892 Å^3
• 极化表面积: 91.42 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: 2.78
• LOG S: -5.37
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4