5-{1-[(2,2-difluoro-2H-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase编号: 740308
• 分子式: C17H19F2N3O4
• 平均质量: 367.3472664
• 单一同位素质量: 367.13436254
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c3OC(Oc3ccc2)(F)F)CC1)C
• Canonical SMILES: O=C1NC(=O)NC1(C)C1CCN(CC1)Cc1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C17H19F2N3O4/c1-16(14(23)20-15(24)21-16)11-5-7-22(8-6-11)9-10-3-2-4-12-13(10)26-17(18,19)25-12/h2-4,11H,5-9H2,1H3,(H2,20,21,23,24)
• InChIKey: KZTFNRCPFLYPAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,2-difluoro-2H-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.157909
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5287724
• LogD (pH = 7.4): 2.1212635
• Log P: 2.4223595
• 摩尔折射率: 84.2232 cm^3
• 极化性: 33.334522 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.06
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3