3-butyl-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylpiperazin-2-one

• ChemBase编号: 617276
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(noc1C1CCCC1)CN1C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H28N4O2/c1-3-4-9-14-17(22)20(2)10-11-21(14)12-15-18-16(23-19-15)13-7-5-6-8-13/h13-14H,3-12H2,1-2H3
• InChIKey: IURDJEOWPAPIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8165286
• LogD (pH = 7.4): 2.847369
• Log P: 2.8477767
• 摩尔折射率: 89.7205 cm^3
• 极化性: 34.274727 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: 3.0
• LOG S: -4.1
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6