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

• ChemBase编号: 390260
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CC2CCN(CC2)CC)CCCC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C19H32N4O2/c1-4-22-11-8-15(9-12-22)13-17(24)23-10-6-5-7-16(23)19-20-18(14(2)3)21-25-19/h14-16H,4-13H2,1-3H3
• InChIKey: YOTYORZFGDOCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
• 别名: 1-[(1-ethyl-4-piperidinyl)acetyl]-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4545588
• LogD (pH = 7.4): 1.1823936
• Log P: 2.838214
• 摩尔折射率: 99.5781 cm^3
• 极化性: 37.94859 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.56
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5