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

• ChemBase编号: 573063
• 分子式: C16H18FN3O4
• 平均质量: 335.3302232
• 单一同位素质量: 335.12813429
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H18FN3O4/c17-12-3-1-11(2-4-12)16(24)5-7-19(8-6-16)14(22)10-20-13(21)9-18-15(20)23/h1-4,24H,5-10H2,(H,18,23)
• InChIKey: ZXOOYNVUSNYLPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.904066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99914837
• LogD (pH = 7.4): -0.99916166
• Log P: -0.9991482
• 摩尔折射率: 82.0859 cm^3
• 极化性: 31.359653 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.68
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3