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

• ChemBase编号: 665971
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(Cc2nc(no2)Cc2ccccc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C22H22FN5O/c23-17-6-7-18-19(13-17)25-22(24-18)16-8-10-28(11-9-16)14-21-26-20(27-29-21)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2,(H,24,25)
• InChIKey: SUMUMHRVFULRJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.459114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8865598
• LogD (pH = 7.4): 3.8851197
• Log P: 4.109624
• 摩尔折射率: 109.2539 cm^3
• 极化性: 42.11399 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.16
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5