6-ethyl-4-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2H-chromen-2-one

• ChemBase编号: 538715
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CN1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: CCc1ccc2c(c1)c(CN1CCC(CC1)c1nncn1C)cc(=O)o2
• InChI: InChI=1S/C20H24N4O2/c1-3-14-4-5-18-17(10-14)16(11-19(25)26-18)12-24-8-6-15(7-9-24)20-22-21-13-23(20)2/h4-5,10-11,13,15H,3,6-9,12H2,1-2H3
• InChIKey: YZQPCCJQYJWILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2H-chromen-2-one
• IUPAC传统名: 6-ethyl-4-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}chromen-2-one
• 别名: 6-ethyl-4-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3408643
• LogD (pH = 7.4): 1.4052358
• Log P: 2.0062408
• 摩尔折射率: 103.2789 cm^3
• 极化性: 38.361248 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: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.85
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4