1,3-dimethyl-5-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 521464
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C20H25N5O3/c1-12-5-4-6-14-17(12)22-18(21-14)13-7-9-25(10-8-13)16(26)11-15-19(27)24(3)20(28)23(15)2/h4-6,13,15H,7-11H2,1-3H3,(H,21,22)
• InChIKey: BPXXWXVDXDZZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1,3-dimethyl-5-{2-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 12.259934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40149352
• LogD (pH = 7.4): 0.7497171
• Log P: 0.75694
• 摩尔折射率: 103.173 cm^3
• 极化性: 40.684963 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.37
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3