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

• ChemBase编号: 373933
• 分子式: C21H19FN2O4
• 平均质量: 382.3849632
• 单一同位素质量: 382.13288532
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccc(cc1)F)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C21H19FN2O4/c22-15-7-5-14(6-8-15)21(28)9-11-23(12-10-21)18(25)13-24-19(26)16-3-1-2-4-17(16)20(24)27/h1-8,28H,9-13H2
• InChIKey: FRXXAWADIWZFLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9393835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1444952
• LogD (pH = 7.4): 1.1444951
• Log P: 1.1444952
• 摩尔折射率: 100.3546 cm^3
• 极化性: 37.448765 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 1.67
• LOG S: -3.42
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3