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

• ChemBase编号: 735752
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(noc1C1CCN(Cc2cc(no2)c2ccccc2)CC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)C1CCN(CC1)Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H24N4O2/c1-14(2)19-21-20(26-23-19)16-8-10-24(11-9-16)13-17-12-18(22-25-17)15-6-4-3-5-7-15/h3-7,12,14,16H,8-11,13H2,1-2H3
• InChIKey: XJVVASYUVYOGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine
• 别名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-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): 1.9711542
• LogD (pH = 7.4): 3.7031283
• Log P: 4.2321997
• 摩尔折射率: 101.3632 cm^3
• 极化性: 39.17297 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: 2.14
• LOG S: -2.59
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5