3-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}-2H-chromen-2-one

• ChemBase编号: 551899
• 分子式: C23H18F3NO4
• 平均质量: 429.3885296
• 单一同位素质量: 429.11879272
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C23H18F3NO4/c24-23(25,26)17-9-7-14(8-10-17)20(28)16-5-3-11-27(13-16)21(29)18-12-15-4-1-2-6-19(15)31-22(18)30/h1-2,4,6-10,12,16H,3,5,11,13H2
• InChIKey: APLHOBAHTNGUMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}-2H-chromen-2-one
• IUPAC传统名: 3-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}chromen-2-one
• 别名: 3-({3-[4-(trifluoromethyl)benzoyl]-1-piperidinyl}carbonyl)-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 16.350386
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8721178
• LogD (pH = 7.4): 3.8721178
• Log P: 3.8721178
• 摩尔折射率: 107.2572 cm^3
• 极化性: 39.809788 Å^3
• 极化表面积: 63.68 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: 3.54
• LOG S: -5.21
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3