1-(oxan-4-yl)-4-[3-(oxolan-3-yl)-1-propyl-1H-1,2,4-triazol-5-yl]piperidine

• ChemBase编号: 436093
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1c(nn(c1C1CCN(CC1)C1CCOCC1)CCC)C1COCC1
• Canonical SMILES: CCCn1nc(nc1C1CCN(CC1)C1CCOCC1)C1COCC1
• InChI: InChI=1S/C19H32N4O2/c1-2-8-23-19(20-18(21-23)16-5-11-25-14-16)15-3-9-22(10-4-15)17-6-12-24-13-7-17/h15-17H,2-14H2,1H3
• InChIKey: ZPQADYHWUAQLMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-4-[3-(oxolan-3-yl)-1-propyl-1H-1,2,4-triazol-5-yl]piperidine
• IUPAC传统名: 1-(oxan-4-yl)-4-[5-(oxolan-3-yl)-2-propyl-1,2,4-triazol-3-yl]piperidine
• 别名: 4-[1-propyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-1-(tetrahydro-2H-pyran-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7881922
• LogD (pH = 7.4): -0.24730162
• Log P: 1.6045201
• 摩尔折射率: 110.6707 cm^3
• 极化性: 38.05326 Å^3
• 极化表面积: 52.41 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: 2.92
• LOG S: -3.23
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5