2-fluoro-N-(3-oxo-3-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propyl)benzamide

• ChemBase编号: 401623
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)CCNC(=O)c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C(C)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C21H27FN4O2/c1-15(2)26-14-11-23-20(26)16-8-12-25(13-9-16)19(27)7-10-24-21(28)17-5-3-4-6-18(17)22/h3-6,11,14-16H,7-10,12-13H2,1-2H3,(H,24,28)
• InChIKey: ZAQDWAMHQBKBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(3-oxo-3-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propyl)benzamide
• IUPAC传统名: 2-fluoro-N-{3-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl}benzamide
• 别名: 2-fluoro-N-{3-[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1480937
• LogD (pH = 7.4): 1.7879597
• Log P: 1.8170257
• 摩尔折射率: 105.9049 cm^3
• 极化性: 39.91612 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.15
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6