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

• ChemBase编号: 694732
• 分子式: C22H22FN3O3
• 平均质量: 395.4267832
• 单一同位素质量: 395.1645198
• SMILES: n1c(noc1CN1C(c2cc(F)ccc2)CCCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C22H22FN3O3/c1-28-22(27)16-10-8-15(9-11-16)21-24-20(29-25-21)14-26-12-3-2-7-19(26)17-5-4-6-18(23)13-17/h4-6,8-11,13,19H,2-3,7,12,14H2,1H3
• InChIKey: UGHALBGBBRVUKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6259797
• LogD (pH = 7.4): 4.9145417
• Log P: 5.0316467
• 摩尔折射率: 118.6214 cm^3
• 极化性: 41.239204 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.21
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5