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

• ChemBase编号: 522576
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(noc1CN1C(CCN2C(=O)CCC2)CCCC1)c1ncccc1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H25N5O2/c25-18-8-5-12-23(18)13-9-15-6-2-4-11-24(15)14-17-21-19(22-26-17)16-7-1-3-10-20-16/h1,3,7,10,15H,2,4-6,8-9,11-14H2
• InChIKey: YFBVRPJPJBGSPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19445547
• LogD (pH = 7.4): 1.4565784
• Log P: 1.824762
• 摩尔折射率: 109.2892 cm^3
• 极化性: 38.2113 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 1.34
• LOG S: -0.96
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6