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

• ChemBase编号: 757286
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c21-17-5-2-1-4-16(17)12-18-22-19(27-23-18)14-24-10-7-15(8-11-24)13-25-9-3-6-20(25)26/h1-2,4-5,15H,3,6-14H2
• InChIKey: QCGSFYYMEDTUCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0019382
• LogD (pH = 7.4): 2.2179532
• Log P: 2.313666
• 摩尔折射率: 101.5421 cm^3
• 极化性: 38.025394 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.72
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6