6-fluoro-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 849923
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)c1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C18H24FN5O/c1-22-6-4-14(5-7-22)23-8-10-24(11-9-23)18(25)17-20-15-3-2-13(19)12-16(15)21-17/h2-3,12,14H,4-11H2,1H3,(H,20,21)
• InChIKey: ZOZWKRQLAIUPGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-3H-1,3-benzodiazole
• 别名: 6-fluoro-2-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.308067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8033786
• LogD (pH = 7.4): -0.7993468
• Log P: 0.065211564
• 摩尔折射率: 95.0351 cm^3
• 极化性: 37.155037 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.81
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 2