4,4,4-trifluoro-1-(3-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)butan-1-one

• ChemBase编号: 550621
• 分子式: C18H20F4N4O
• 平均质量: 384.3712128
• 单一同位素质量: 384.15732416
• SMILES: n1nc(cn1CC1CN(C(=O)CCC(F)(F)F)CCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnn(c1)CC1CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C18H20F4N4O/c19-15-5-3-14(4-6-15)16-12-26(24-23-16)11-13-2-1-9-25(10-13)17(27)7-8-18(20,21)22/h3-6,12-13H,1-2,7-11H2
• InChIKey: DAOLMUBYEFXWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-(3-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-(3-{[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)butan-1-one
• 别名: 3-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(4,4,4-trifluorobutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2871306
• LogD (pH = 7.4): 3.2871315
• Log P: 3.2871315
• 摩尔折射率: 102.7517 cm^3
• 极化性: 35.068047 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.28
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 11