1-ethyl-3-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}piperidine

• ChemBase编号: 467152
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(c(c(nc1)c1ccccc1)C1CN(CCC1)CC)Cc1nc(on1)CC
• Canonical SMILES: CCN1CCCC(C1)c1n(cnc1c1ccccc1)Cc1noc(n1)CC
• InChI: InChI=1S/C21H27N5O/c1-3-19-23-18(24-27-19)14-26-15-22-20(16-9-6-5-7-10-16)21(26)17-11-8-12-25(4-2)13-17/h5-7,9-10,15,17H,3-4,8,11-14H2,1-2H3
• InChIKey: BKGYQMONHAIVHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}piperidine
• IUPAC传统名: 1-ethyl-3-{3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-phenylimidazol-4-yl}piperidine
• 别名: 1-ethyl-3-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.051542226
• LogD (pH = 7.4): 1.8450114
• Log P: 3.604988
• 摩尔折射率: 107.8007 cm^3
• 极化性: 41.773544 Å^3
• 极化表面积: 59.98 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: 2.8
• LOG S: -3.25
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6