N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(pyrimidin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 622588
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n1c(onc1COC)CN(C(=O)C1CCN(c2ncccn2)CC1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)C1CCN(CC1)c1ncccn1)CC
• InChI: InChI=1S/C17H24N6O3/c1-3-22(11-15-20-14(12-25-2)21-26-15)16(24)13-5-9-23(10-6-13)17-18-7-4-8-19-17/h4,7-8,13H,3,5-6,9-12H2,1-2H3
• InChIKey: VCMIYUCPBHMGND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-pyrimidin-2-ylpiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.9089402
• LogD (pH = 7.4): 0.911147
• Log P: 0.91117525
• 摩尔折射率: 97.4765 cm^3
• 极化性: 35.898838 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.91
• LOG S: -2.36
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7