4-methyl-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}pentane-1,2-dione

• ChemBase编号: 683513
• 分子式: C19H22F3NO3
• 平均质量: 369.3780896
• 单一同位素质量: 369.15517823
• SMILES: N1(C(=O)C(=O)CC(C)C)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H22F3NO3/c1-12(2)9-16(24)18(26)23-8-4-6-14(11-23)17(25)13-5-3-7-15(10-13)19(20,21)22/h3,5,7,10,12,14H,4,6,8-9,11H2,1-2H3
• InChIKey: OZWWJHOTZJLNCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}pentane-1,2-dione
• IUPAC传统名: 4-methyl-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}pentane-1,2-dione
• 别名: 4-methyl-1-oxo-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}pentan-2-one

理论计算性质

JChem

• Acid pKa: 16.253138
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9995127
• LogD (pH = 7.4): 3.9995127
• Log P: 3.9995127
• 摩尔折射率: 91.4005 cm^3
• 极化性: 34.149525 Å^3
• 极化表面积: 54.45 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: 3.01
• LOG S: -4.46
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 5