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

• ChemBase编号: 841491
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C21H27FN4O2/c22-18-4-1-3-17(13-18)14-19-23-20(28-24-19)15-25-10-6-16(7-11-25)8-12-26-9-2-5-21(26)27/h1,3-4,13,16H,2,5-12,14-15H2
• InChIKey: YIJQRVMGBKUGOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.000775
• LogD (pH = 7.4): 2.465368
• Log P: 2.6609354
• 摩尔折射率: 106.2201 cm^3
• 极化性: 39.85726 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.46
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7