3-(2,5-difluorobenzoyl)-1-(3,5-dimethylfuran-2-carbonyl)piperidine

• ChemBase编号: 480502
• 分子式: C19H19F2NO3
• 平均质量: 347.3558664
• 单一同位素质量: 347.13329991
• SMILES: c1(C(=O)N2CC(C(=O)c3c(ccc(c3)F)F)CCC2)c(cc(o1)C)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)c1oc(cc1C)C)F
• InChI: InChI=1S/C19H19F2NO3/c1-11-8-12(2)25-18(11)19(24)22-7-3-4-13(10-22)17(23)15-9-14(20)5-6-16(15)21/h5-6,8-9,13H,3-4,7,10H2,1-2H3
• InChIKey: CKZKWDMBTMVRTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-(3,5-dimethylfuran-2-carbonyl)piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-(3,5-dimethylfuran-2-carbonyl)piperidine
• 别名: (2,5-difluorophenyl)[1-(3,5-dimethyl-2-furoyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.32429
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3131287
• LogD (pH = 7.4): 3.3131287
• Log P: 3.3131287
• 摩尔折射率: 89.9894 cm^3
• 极化性: 32.978603 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.85
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3