3-(2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 769087
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C17H25N5O4/c1-17(2)15(25)22(16(26)19-17)10-12(23)21-7-4-11(5-8-21)13(24)14-18-6-9-20(14)3/h6,9,11,13,24H,4-5,7-8,10H2,1-3H3,(H,19,26)
• InChIKey: DUMTZSCQPRBEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-(2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.460077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5760508
• LogD (pH = 7.4): -1.221226
• Log P: -1.2131592
• 摩尔折射率: 92.9289 cm^3
• 极化性: 35.751602 Å^3
• 极化表面积: 107.77 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: 2
• Log P: -0.83
• LOG S: -2.45
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 4