4-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-1-(4-methoxybenzoyl)piperidine

• ChemBase编号: 418310
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(c(ncn1)C1CCN(C(=O)c2ccc(cc2)OC)CC1)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(CC1)c1ncnn1C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-19-9-7-17(8-10-19)21(26)24-13-11-16(12-14-24)20-22-15-23-25(20)18-5-3-2-4-6-18/h7-10,15-16,18H,2-6,11-14H2,1H3
• InChIKey: ZTHXTLIMEYFOLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-1-(4-methoxybenzoyl)piperidine
• IUPAC传统名: 4-(2-cyclohexyl-1,2,4-triazol-3-yl)-1-(4-methoxybenzoyl)piperidine
• 别名: 4-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-1-(4-methoxybenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.046865
• LogD (pH = 7.4): 3.046944
• Log P: 3.0469449
• 摩尔折射率: 116.7216 cm^3
• 极化性: 39.919857 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: 2.68
• LOG S: -4.17
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4