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

• ChemBase编号: 316857
• 分子式: C23H22FN5O3
• 平均质量: 435.4508832
• 单一同位素质量: 435.17066781
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(no2)c2ccc(C(=O)OC)cc2)CCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C23H22FN5O3/c1-31-23(30)15-7-5-14(6-8-15)21-27-20(32-28-21)13-29-11-3-2-4-19(29)22-25-17-10-9-16(24)12-18(17)26-22/h5-10,12,19H,2-4,11,13H2,1H3,(H,25,26)
• InChIKey: ICTWDXCEHMRJHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.477234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1247263
• LogD (pH = 7.4): 4.626455
• Log P: 4.6385183
• 摩尔折射率: 126.934 cm^3
• 极化性: 45.551403 Å^3
• 极化表面积: 97.14 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: 7
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.45
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5