2-(4-fluorophenyl)-N-{[1-(3-fluoropropyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

• ChemBase编号: 514300
• 分子式: C17H22F2N2O
• 平均质量: 308.3661864
• 单一同位素质量: 308.17001977
• SMILES: C1(=CCCN(C1)CCCF)CNC(=O)Cc1ccc(F)cc1
• Canonical SMILES: FCCCN1CCC=C(C1)CNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H22F2N2O/c18-8-2-10-21-9-1-3-15(13-21)12-20-17(22)11-14-4-6-16(19)7-5-14/h3-7H,1-2,8-13H2,(H,20,22)
• InChIKey: CFTRUSPXXUEMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-{[1-(3-fluoropropyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-{[1-(3-fluoropropyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}acetamide
• 别名: 2-(4-fluorophenyl)-N-{[1-(3-fluoropropyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.594271
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1850692
• LogD (pH = 7.4): 0.5524681
• Log P: 1.7470676
• 摩尔折射率: 84.6546 cm^3
• 极化性: 31.71022 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.91
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6