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

• ChemBase编号: 695984
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(noc1CN1CCC(CCN2C(=O)CCC2)CC1)c1ccccc1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c25-19-7-4-11-24(19)14-10-16-8-12-23(13-9-16)15-18-21-20(22-26-18)17-5-2-1-3-6-17/h1-3,5-6,16H,4,7-15H2
• InChIKey: XDCDDRBDUADRSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[(3-phenyl-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): 0.41550565
• LogD (pH = 7.4): 2.109976
• Log P: 2.551187
• 摩尔折射率: 112.0685 cm^3
• 极化性: 39.088318 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: 2.05
• LOG S: -1.88
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6