3-(2,5-difluorobenzoyl)-1-[(5-methylfuran-2-yl)methyl]piperidine

• ChemBase编号: 442043
• 分子式: C18H19F2NO2
• 平均质量: 319.3457664
• 单一同位素质量: 319.13838529
• SMILES: c1(C(=O)C2CN(Cc3oc(cc3)C)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)Cc1ccc(o1)C)F
• InChI: InChI=1S/C18H19F2NO2/c1-12-4-6-15(23-12)11-21-8-2-3-13(10-21)18(22)16-9-14(19)5-7-17(16)20/h4-7,9,13H,2-3,8,10-11H2,1H3
• InChIKey: IPOQILUHMIAIDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-[(5-methylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-[(5-methylfuran-2-yl)methyl]piperidine
• 别名: (2,5-difluorophenyl){1-[(5-methyl-2-furyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.428725
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6623139
• LogD (pH = 7.4): 3.1972394
• Log P: 3.4431117
• 摩尔折射率: 84.6191 cm^3
• 极化性: 31.659061 Å^3
• 极化表面积: 33.45 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: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.65
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 4