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

• ChemBase编号: 596380
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(onc1c1ccncc1)C1N(C2CCN(C(=O)C)CC2)CCC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCCC1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H23N5O2/c1-13(24)22-11-6-15(7-12-22)23-10-2-3-16(23)18-20-17(21-25-18)14-4-8-19-9-5-14/h4-5,8-9,15-16H,2-3,6-7,10-12H2,1H3
• InChIKey: HBGLTDJSEXULQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}piperidin-1-yl)ethanone
• 别名: 4-{5-[1-(1-acetylpiperidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6106131
• LogD (pH = 7.4): 0.1702971
• Log P: 0.9106009
• 摩尔折射率: 104.8066 cm^3
• 极化性: 36.363136 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.0
• LOG S: -2.14
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3