4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine

• ChemBase编号: 472133
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c(onc1C)CC1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H23N3O/c1-15-19-18(22-20-15)14-17-9-12-21(13-10-17)11-5-8-16-6-3-2-4-7-16/h2-8,17H,9-14H2,1H3/b8-5+
• InChIKey: PKWHNAKGDLPASW-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• IUPAC传统名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• 别名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8352665
• LogD (pH = 7.4): 2.6269648
• Log P: 3.5626144
• 摩尔折射率: 90.9718 cm^3
• 极化性: 33.92139 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.74
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5