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

• ChemBase编号: 495368
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(Cc2nc(no2)CC2CC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C19H22FN5O/c20-14-3-4-15-16(10-14)22-19(21-15)13-5-7-25(8-6-13)11-18-23-17(24-26-18)9-12-1-2-12/h3-4,10,12-13H,1-2,5-9,11H2,(H,21,22)
• InChIKey: PIVPSOBXDJXNRU-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-4-yl)-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-(1-{[3-(cyclopropylmethyl)-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): 0.9984968
• LogD (pH = 7.4): 2.9901297
• Log P: 3.2102122
• 摩尔折射率: 96.5063 cm^3
• 极化性: 37.332237 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: 2.58
• LOG S: -4.53
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5