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

• ChemBase编号: 409105
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(no2)CC2CC2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C19H22FN5O/c20-13-6-7-14-15(10-13)22-19(21-14)16-3-1-2-8-25(16)11-18-23-17(24-26-18)9-12-4-5-12/h6-7,10,12,16H,1-5,8-9,11H2,(H,21,22)
• InChIKey: BMJFRVJMYXHKEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.477234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3452857
• LogD (pH = 7.4): 3.6410022
• Log P: 3.646415
• 摩尔折射率: 96.0963 cm^3
• 极化性: 37.4088 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: 3.17
• LOG S: -4.39
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5