4-(1H-1,2,4-triazol-1-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}butan-1-one

• ChemBase编号: 546249
• 分子式: C19H21F3N4O2
• 平均质量: 394.3908496
• 单一同位素质量: 394.16166059
• SMILES: N1(C(=O)CCCn2ncnc2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CCCn1cncn1
• InChI: InChI=1S/C19H21F3N4O2/c20-19(21,22)16-6-1-4-14(10-16)18(28)15-5-2-8-25(11-15)17(27)7-3-9-26-13-23-12-24-26/h1,4,6,10,12-13,15H,2-3,5,7-9,11H2
• InChIKey: XQPSNEMDUYYTRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,2,4-triazol-1-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(1,2,4-triazol-1-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}butan-1-one
• 别名: {1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.258913
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2195134
• LogD (pH = 7.4): 2.2197556
• Log P: 2.2197587
• 摩尔折射率: 109.3088 cm^3
• 极化性: 35.95534 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.87
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6