3-(2-methoxybenzoyl)-1-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 337190
• 分子式: C21H20F3NO3
• 平均质量: 391.3836096
• 单一同位素质量: 391.13952817
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H20F3NO3/c1-28-18-7-3-2-6-17(18)19(26)15-5-4-12-25(13-15)20(27)14-8-10-16(11-9-14)21(22,23)24/h2-3,6-11,15H,4-5,12-13H2,1H3
• InChIKey: MUBNLOZRIGAAOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxybenzoyl)-1-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 3-(2-methoxybenzoyl)-1-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: (2-methoxyphenyl){1-[4-(trifluoromethyl)benzoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.92096
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9746726
• LogD (pH = 7.4): 3.9746726
• Log P: 3.9746726
• 摩尔折射率: 99.4117 cm^3
• 极化性: 36.71422 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.17
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3