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

• ChemBase编号: 391889
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC(c2nc3c([nH]2)ccc(c3)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C18H21N5O3/c1-10-2-3-12-13(8-10)20-16(19-12)11-4-6-23(7-5-11)15(24)9-14-17(25)22-18(26)21-14/h2-3,8,11,14H,4-7,9H2,1H3,(H,19,20)(H2,21,22,25,26)
• InChIKey: VOXYQPVVPPDBPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.629171
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.10242571
• LogD (pH = 7.4): 0.29795483
• Log P: 0.30958787
• 摩尔折射率: 93.3796 cm^3
• 极化性: 37.0092 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 0.45
• LOG S: -2.18
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3