1-(5-methoxyfuran-2-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 663563
• 分子式: C19H18F3NO4
• 平均质量: 381.3457296
• 单一同位素质量: 381.11879272
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H18F3NO4/c1-26-16-9-8-15(27-16)18(25)23-10-2-3-13(11-23)17(24)12-4-6-14(7-5-12)19(20,21)22/h4-9,13H,2-3,10-11H2,1H3
• InChIKey: XXXUHQPBQIUXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxyfuran-2-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(5-methoxyfuran-2-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: [1-(5-methoxy-2-furoyl)-3-piperidinyl][4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.3495
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1242104
• LogD (pH = 7.4): 3.1242104
• Log P: 3.1242104
• 摩尔折射率: 91.0559 cm^3
• 极化性: 33.745544 Å^3
• 极化表面积: 59.75 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: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.84
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 3