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

• ChemBase编号: 764138
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2oc(nn2)C2CC2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C18H20FN5O/c19-12-6-7-13-14(9-12)21-17(20-13)15-3-1-2-8-24(15)10-16-22-23-18(25-16)11-4-5-11/h6-7,9,11,15H,1-5,8,10H2,(H,20,21)
• InChIKey: VBUOTZSQQSSVJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 91.647 cm^3
• 极化性: 35.571526 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.477234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8611342
• LogD (pH = 7.4): 2.155643
• Log P: 2.1610317

Provided by Chembridge

• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.67