3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1-phenylpropan-1-one

• ChemBase编号: 713044
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(noc1CCC(=O)c1ccccc1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-21-11-9-14(10-12-21)13-17-19-18(23-20-17)8-7-16(22)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3
• InChIKey: GNZHREKVRFNIML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1-phenylpropan-1-one
• IUPAC传统名: 3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1-phenylpropan-1-one
• 别名: 3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1-phenylpropan-1-one

理论计算性质

JChem

• Acid pKa: 13.715854
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6130683
• LogD (pH = 7.4): 1.0962744
• Log P: 2.5560255
• 摩尔折射率: 90.751 cm^3
• 极化性: 34.215977 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.46
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6