3-{2-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 831675
• 分子式: C17H17F2N3O4
• 平均质量: 365.3313864
• 单一同位素质量: 365.11871248
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(C(=O)c2cc(c(cc2)F)F)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)C1CCN(CC1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H17F2N3O4/c18-12-2-1-11(7-13(12)19)16(25)10-3-5-21(6-4-10)15(24)9-22-14(23)8-20-17(22)26/h1-2,7,10H,3-6,8-9H2,(H,20,26)
• InChIKey: IGNXMCYKTYZHGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[4-(3,4-difluorobenzoyl)-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.913855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.004601825
• LogD (pH = 7.4): 0.00458884
• Log P: 0.004601991
• 摩尔折射率: 86.2748 cm^3
• 极化性: 32.42692 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.44
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4