1-(1-ethylpiperidin-4-yl)-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine

• ChemBase编号: 497639
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1c(onc1C)c1cc(N2CCN(C3CCN(CC3)CC)CC2)ncc1
• Canonical SMILES: CCN1CCC(CC1)N1CCN(CC1)c1nccc(c1)c1onc(n1)C
• InChI: InChI=1S/C19H28N6O/c1-3-23-8-5-17(6-9-23)24-10-12-25(13-11-24)18-14-16(4-7-20-18)19-21-15(2)22-26-19/h4,7,14,17H,3,5-6,8-13H2,1-2H3
• InChIKey: TXPFLMXVJDNGJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethylpiperidin-4-yl)-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine
• IUPAC传统名: 1-(1-ethylpiperidin-4-yl)-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine
• 别名: 1-(1-ethylpiperidin-4-yl)-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3702197
• LogD (pH = 7.4): 0.10629295
• Log P: 2.1632805
• 摩尔折射率: 115.2351 cm^3
• 极化性: 39.57521 Å^3
• 极化表面积: 61.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.59
• 极化表面积: 61.53 Å^2
• 可自由旋转的化学键: 4