1-(3-oxo-3-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propyl)piperidin-2-one

• ChemBase编号: 855121
• 分子式: C21H25F3N2O3
• 平均质量: 410.4300096
• 单一同位素质量: 410.18172733
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CCN1CCCCC1=O
• InChI: InChI=1S/C21H25F3N2O3/c22-21(23,24)17-7-3-5-15(13-17)20(29)16-6-4-11-26(14-16)19(28)9-12-25-10-2-1-8-18(25)27/h3,5,7,13,16H,1-2,4,6,8-12,14H2
• InChIKey: PDTQQTWWOXFMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-oxo-3-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propyl)piperidin-2-one
• IUPAC传统名: 1-(3-oxo-3-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propyl)piperidin-2-one
• 别名: 1-(3-oxo-3-{3-[3-(trifluoromethyl)benzoyl]-1-piperidinyl}propyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 16.258904
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3051465
• LogD (pH = 7.4): 2.3051467
• Log P: 2.3051467
• 摩尔折射率: 102.1739 cm^3
• 极化性: 38.24883 Å^3
• 极化表面积: 57.69 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: 3.29
• LOG S: -3.33
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5