5-fluoro-2-(1-{1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 347901
• 分子式: C21H26FN7O2
• 平均质量: 427.4752432
• 单一同位素质量: 427.21320133
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCCC2)nnn(c1)CCN1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1nnn(c1)CCN1CCOCC1
• InChI: InChI=1S/C21H26FN7O2/c22-15-4-5-16-17(13-15)24-20(23-16)19-3-1-2-6-29(19)21(30)18-14-28(26-25-18)8-7-27-9-11-31-12-10-27/h4-5,13-14,19H,1-3,6-12H2,(H,23,24)
• InChIKey: YYCCCBWTQOUTKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.466996
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7418959
• LogD (pH = 7.4): 1.750993
• Log P: 1.793139
• 摩尔折射率: 123.8656 cm^3
• 极化性: 43.648975 Å^3
• 极化表面积: 92.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.75
• 极化表面积: 92.17 Å^2
• 可自由旋转的化学键: 5