4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidine

• ChemBase编号: 857282
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1n(cc(n1)CN1CCC(Cc2nc(no2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H22N6O/c1-14-19-18(25-21-14)11-15-7-9-23(10-8-15)12-16-13-24(22-20-16)17-5-3-2-4-6-17/h2-6,13,15H,7-12H2,1H3
• InChIKey: FAOAKNBBBHMPFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0842931
• LogD (pH = 7.4): 2.3842957
• Log P: 2.5052288
• 摩尔折射率: 96.8497 cm^3
• 极化性: 36.59912 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.07
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5