4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine

• ChemBase编号: 429323
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(noc1C)CC1CCN(Cc2cc(no2)c2ccccc2)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-14-20-19(22-24-14)11-15-7-9-23(10-8-15)13-17-12-18(21-25-17)16-5-3-2-4-6-16/h2-6,12,15H,7-11,13H2,1H3
• InChIKey: VSEZYTFEPKFUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine
• 别名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(3-phenylisoxazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5758394
• LogD (pH = 7.4): 2.3666818
• Log P: 3.2380764
• 摩尔折射率: 96.7369 cm^3
• 极化性: 37.33153 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -1.97
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5