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

• ChemBase编号: 664094
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)C(=O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C18H24N4O4/c1-18(2)16(25)22(17(26)20-18)11-14(23)21-9-6-12(7-10-21)15(24)13-5-3-4-8-19-13/h3-5,8,12,15,24H,6-7,9-11H2,1-2H3,(H,20,26)
• InChIKey: FIBRWPVHPGTPBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.412486
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5770969
• LogD (pH = 7.4): -0.5284345
• Log P: -0.52773225
• 摩尔折射率: 93.0713 cm^3
• 极化性: 36.230595 Å^3
• 极化表面积: 102.84 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: -0.59
• LOG S: -1.33
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 4