2,6-difluoro-N-{2-[1-(3-fluoropropyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}benzamide

• ChemBase编号: 680248
• 分子式: C17H21F3N2O
• 平均质量: 326.3566496
• 单一同位素质量: 326.16059796
• SMILES: c1(C(=O)NCCC2=CCCN(C2)CCCF)c(F)cccc1F
• Canonical SMILES: FCCCN1CCC=C(C1)CCNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C17H21F3N2O/c18-8-3-11-22-10-2-4-13(12-22)7-9-21-17(23)16-14(19)5-1-6-15(16)20/h1,4-6H,2-3,7-12H2,(H,21,23)
• InChIKey: ITOSHLTXOBGSQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-{2-[1-(3-fluoropropyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}benzamide
• IUPAC传统名: 2,6-difluoro-N-{2-[1-(3-fluoropropyl)-5,6-dihydro-2H-pyridin-3-yl]ethyl}benzamide
• 别名: 2,6-difluoro-N-{2-[1-(3-fluoropropyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.29

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.717448
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.002718
• LogD (pH = 7.4): 0.5906163
• Log P: 2.1982653
• 摩尔折射率: 85.5746 cm^3
• 极化性: 31.248295 Å^3
• 极化表面积: 32.34 Å^2