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

• ChemBase编号: 715851
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(nc(no1)C)C1N(C(=O)CCCN2CCCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C)CCCN1CCCCC1
• InChI: InChI=1S/C17H28N4O2/c1-14-18-17(23-19-14)15-8-3-6-13-21(15)16(22)9-7-12-20-10-4-2-5-11-20/h15H,2-13H2,1H3
• InChIKey: IULGFHPNGBSUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• 别名: 2-(3-methyl-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): -1.6097503
• LogD (pH = 7.4): -0.14802921
• Log P: 1.8378606
• 摩尔折射率: 90.3521 cm^3
• 极化性: 34.274693 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: 1.48
• LOG S: -2.8
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5