5-fluoro-2-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 452870
• 分子式: C16H18FN5S
• 平均质量: 331.4110232
• 单一同位素质量: 331.12669482
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nnc(s2)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1Cc1nnc(s1)C
• InChI: InChI=1S/C16H18FN5S/c1-10-20-21-15(23-10)9-22-7-3-2-4-14(22)16-18-12-6-5-11(17)8-13(12)19-16/h5-6,8,14H,2-4,7,9H2,1H3,(H,18,19)
• InChIKey: YBXQUGHHLJTCKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.47725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8983272
• LogD (pH = 7.4): 2.1700084
• Log P: 2.174842
• 摩尔折射率: 88.6534 cm^3
• 极化性: 34.4195 Å^3
• 极化表面积: 57.7 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: 2.61
• LOG S: -2.84
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3