4-(1-benzyl-3-methyl-1H-1,2,4-triazol-5-yl)-1-(oxolane-2-carbonyl)piperidine

• ChemBase编号: 382943
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(nc(n1)C)C1CCN(C(=O)C2OCCC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(nn1Cc1ccccc1)C)C1CCCO1
• InChI: InChI=1S/C20H26N4O2/c1-15-21-19(24(22-15)14-16-6-3-2-4-7-16)17-9-11-23(12-10-17)20(25)18-8-5-13-26-18/h2-4,6-7,17-18H,5,8-14H2,1H3
• InChIKey: FXUJAVIVXHUHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzyl-3-methyl-1H-1,2,4-triazol-5-yl)-1-(oxolane-2-carbonyl)piperidine
• IUPAC传统名: 4-(2-benzyl-5-methyl-1,2,4-triazol-3-yl)-1-(oxolane-2-carbonyl)piperidine
• 别名: 4-(1-benzyl-3-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1764123
• LogD (pH = 7.4): 2.1764772
• Log P: 2.176478
• 摩尔折射率: 111.5504 cm^3
• 极化性: 38.23341 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.72
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4