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

• ChemBase编号: 468456
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: C(=O)(c1c(F)cccc1F)NC(C1=CCCN(C1)CCO)CC
• Canonical SMILES: CCC(C1=CCCN(C1)CCO)NC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C17H22F2N2O2/c1-2-15(12-5-4-8-21(11-12)9-10-22)20-17(23)16-13(18)6-3-7-14(16)19/h3,5-7,15,22H,2,4,8-11H2,1H3,(H,20,23)
• InChIKey: WGKGFMYJZAMWES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.833322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.78192383
• LogD (pH = 7.4): 0.9915584
• Log P: 1.89765
• 摩尔折射率: 86.5891 cm^3
• 极化性: 32.137295 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.09
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6