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

• ChemBase编号: 574387
• 分子式: C17H22ClFN2O
• 平均质量: 324.8207832
• 单一同位素质量: 324.14046923
• SMILES: N1(CC=C(CNC(=O)Cc2ccc(Cl)cc2)CC1)CCCF
• Canonical SMILES: FCCCN1CCC(=CC1)CNC(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClFN2O/c18-16-4-2-14(3-5-16)12-17(22)20-13-15-6-10-21(11-7-15)9-1-8-19/h2-6H,1,7-13H2,(H,20,22)
• InChIKey: KVWYMNVDDFWOFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.583859
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.811936
• LogD (pH = 7.4): 0.89549994
• Log P: 2.2084103
• 摩尔折射率: 89.243 cm^3
• 极化性: 33.90475 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: 2.28
• LOG S: -3.51
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6