N-[2-methyl-1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propyl]-2-(trifluoromethyl)benzamide

• ChemBase编号: 780065
• 分子式: C18H23F3N2O
• 平均质量: 340.3832296
• 单一同位素质量: 340.17624803
• SMILES: C(=O)(NC(C1=CCCN(C1)C)C(C)C)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CN1CCC=C(C1)C(C(C)C)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O/c1-12(2)16(13-7-6-10-23(3)11-13)22-17(24)14-8-4-5-9-15(14)18(19,20)21/h4-5,7-9,12,16H,6,10-11H2,1-3H3,(H,22,24)
• InChIKey: MERJUVWUCFNEJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.276268
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.67207015
• LogD (pH = 7.4): 2.423784
• Log P: 3.5451696
• 摩尔折射率: 90.3093 cm^3
• 极化性: 33.130955 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.12
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4