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

• ChemBase编号: 367048
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(noc1COc1ccc(C(=O)C)cc1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H23N3O3/c1-13(22)15-3-5-16(6-4-15)23-12-18-19-17(20-24-18)11-14-7-9-21(2)10-8-14/h3-6,14H,7-12H2,1-2H3
• InChIKey: RJHVVYVHJQPZEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 92.4055 cm^3
• 极化性: 34.9025 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.266708
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0782541
• LogD (pH = 7.4): 0.6319598
• Log P: 2.0888848

Provided by Chembridge

• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.18