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

• ChemBase编号: 387792
• 分子式: C22H22FN5O2
• 平均质量: 407.4407832
• 单一同位素质量: 407.17575319
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(no2)COc2ccccc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C22H22FN5O2/c23-15-9-10-17-18(12-15)25-22(24-17)19-8-4-5-11-28(19)13-21-26-20(27-30-21)14-29-16-6-2-1-3-7-16/h1-3,6-7,9-10,12,19H,4-5,8,11,13-14H2,(H,24,25)
• InChIKey: NNOBXNWJIBHHSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.477233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9739623
• LogD (pH = 7.4): 4.2235303
• Log P: 4.2278485
• 摩尔折射率: 110.0841 cm^3
• 极化性: 42.9569 Å^3
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.7
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6