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

• ChemBase编号: 581247
• 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)CCCN2CCCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C(C)C)CCCN1CCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-15(2)18-20-19(25-21-18)16-9-4-7-14-23(16)17(24)10-8-13-22-11-5-3-6-12-22/h15-16H,3-14H2,1-2H3
• InChIKey: HHGKNJRVUAFOAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42411885
• LogD (pH = 7.4): 1.0376022
• Log P: 3.023492
• 摩尔折射率: 99.5535 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.76
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6