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

• ChemBase编号: 371274
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: n1c(C2CN(C(=O)CC2)Cc2cc(F)ccc2)onc1CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H27FN4O2/c1-25-9-7-15(8-10-25)12-19-23-21(28-24-19)17-5-6-20(27)26(14-17)13-16-3-2-4-18(22)11-16/h2-4,11,15,17H,5-10,12-14H2,1H3
• InChIKey: WCLSKDLJGWEALA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47748104
• LogD (pH = 7.4): 1.231991
• Log P: 2.6913238
• 摩尔折射率: 106.0674 cm^3
• 极化性: 39.857925 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.0
• LOG S: -3.73
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5