2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 689972
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(CC(=O)N2CCOCC2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1CC(=O)N1CCOCC1
• InChI: InChI=1S/C18H23FN4O2/c19-13-4-5-14-15(11-13)21-18(20-14)16-3-1-2-6-23(16)12-17(24)22-7-9-25-10-8-22/h4-5,11,16H,1-3,6-10,12H2,(H,20,21)
• InChIKey: JESQXTFFXNUPQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-1-(morpholin-4-yl)ethanone
• 别名: 5-fluoro-2-{1-[2-(4-morpholinyl)-2-oxoethyl]-2-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.477228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6802179
• LogD (pH = 7.4): 1.3579284
• Log P: 1.378984
• 摩尔折射率: 91.7166 cm^3
• 极化性: 36.531525 Å^3
• 极化表面积: 61.46 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: 2.26
• LOG S: -3.66
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3