1-ethyl-4-{[3-(2-methylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperazine

• ChemBase编号: 794720
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(C(=O)N2C(C)CCCC2)noc(c1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N1CCCCC1C
• InChI: InChI=1S/C17H28N4O2/c1-3-19-8-10-20(11-9-19)13-15-12-16(18-23-15)17(22)21-7-5-4-6-14(21)2/h12,14H,3-11,13H2,1-2H3
• InChIKey: DYJIXMOAUJWFQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[3-(2-methylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-ethyl-4-{[3-(2-methylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperazine
• 别名: 1-ethyl-4-({3-[(2-methylpiperidin-1-yl)carbonyl]isoxazol-5-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.92395455
• LogD (pH = 7.4): 0.807067
• Log P: 1.3539006
• 摩尔折射率: 91.7795 cm^3
• 极化性: 34.695835 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.02
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4