6-fluoro-2-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 820679
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(N2CCOCC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C17H23FN4O/c18-13-3-4-15-16(10-13)20-17(19-15)12-21-5-1-2-14(11-21)22-6-8-23-9-7-22/h3-4,10,14H,1-2,5-9,11-12H2,(H,19,20)
• InChIKey: XQWDNARREBGGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}-3H-1,3-benzodiazole
• 别名: 6-fluoro-2-{[3-(4-morpholinyl)-1-piperidinyl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.080436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5434586
• LogD (pH = 7.4): 1.2208048
• Log P: 1.6824777
• 摩尔折射率: 87.3594 cm^3
• 极化性: 34.993633 Å^3
• 极化表面积: 44.39 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: 2.19
• LOG S: -1.47
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 3