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

• ChemBase编号: 642501
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(onc1CCC)CN1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C17H28N4O2/c1-2-4-15-18-16(23-19-15)13-20-10-6-14(7-11-20)8-12-21-9-3-5-17(21)22/h14H,2-13H2,1H3
• InChIKey: DEDBRHIASWUHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[(3-propyl-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): 0.11354513
• LogD (pH = 7.4): 1.5802311
• Log P: 1.7770565
• 摩尔折射率: 90.5097 cm^3
• 极化性: 34.27465 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: 1.28
• LOG S: -1.17
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5