1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 641478
• 分子式: C15H15F2N3O3
• 平均质量: 323.2947064
• 单一同位素质量: 323.1081478
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CCC(CC2)(F)F)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C15H15F2N3O3/c16-15(17)5-7-19(8-6-15)13(22)10-1-3-11(4-2-10)20-9-12(21)18-14(20)23/h1-4H,5-9H2,(H,18,21,23)
• InChIKey: XJXHGTGDFFVDDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]imidazolidine-2,4-dione
• 别名: 1-{4-[(4,4-difluoro-1-piperidinyl)carbonyl]phenyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7990133
• LogD (pH = 7.4): 0.7899345
• Log P: 0.7991305
• 摩尔折射率: 76.1948 cm^3
• 极化性: 28.505354 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.24
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2