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

• ChemBase编号: 315900
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1(c(ncc1)C(C)C)C(c1nc(no1)CC1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C17H27N5O/c1-12(2)16-18-7-10-22(16)13(3)17-19-15(20-23-17)11-14-5-8-21(4)9-6-14/h7,10,12-14H,5-6,8-9,11H2,1-4H3
• InChIKey: BIIVDXUNUVPPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3885982
• LogD (pH = 7.4): 1.2084658
• Log P: 2.811348
• 摩尔折射率: 91.527 cm^3
• 极化性: 34.507683 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.93
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5