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

• ChemBase编号: 400650
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc(no1)CCOC)C1N(Cc2nnn(c2)c2ccccc2)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H24N6O2/c1-26-12-10-18-20-19(27-22-18)17-9-5-6-11-24(17)13-15-14-25(23-21-15)16-7-3-2-4-8-16/h2-4,7-8,14,17H,5-6,9-13H2,1H3
• InChIKey: WVIUYSLRMWVSJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4904308
• LogD (pH = 7.4): 2.707527
• Log P: 2.7111335
• 摩尔折射率: 103.0174 cm^3
• 极化性: 39.2176 Å^3
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.22
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 7