4-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-(oxolane-2-carbonyl)piperidine

• ChemBase编号: 700992
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(ncn1)C1CCN(C(=O)C2OCCC2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncnc1C1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C19H24N4O3/c1-25-16-6-3-2-5-15(16)23-18(20-13-21-23)14-8-10-22(11-9-14)19(24)17-7-4-12-26-17/h2-3,5-6,13-14,17H,4,7-12H2,1H3
• InChIKey: JTIJGHDOXRIDRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-(oxolane-2-carbonyl)piperidine
• IUPAC传统名: 4-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-1-(oxolane-2-carbonyl)piperidine
• 别名: 4-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-(tetrahydrofuran-2-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.953098
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4950578
• LogD (pH = 7.4): 1.4950901
• Log P: 1.4950905
• 摩尔折射率: 98.2349 cm^3
• 极化性: 37.911884 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.8
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4