2-methyl-N-[1-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)propyl]-3-(trifluoromethyl)benzamide

• ChemBase编号: 641700
• 分子式: C18H23F3N2O
• 平均质量: 340.3832296
• 单一同位素质量: 340.17624803
• SMILES: C(=O)(c1c(c(C(F)(F)F)ccc1)C)NC(C1=CCN(CC1)C)CC
• Canonical SMILES: CCC(C1=CCN(CC1)C)NC(=O)c1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O/c1-4-16(13-8-10-23(3)11-9-13)22-17(24)14-6-5-7-15(12(14)2)18(19,20)21/h5-8,16H,4,9-11H2,1-3H3,(H,22,24)
• InChIKey: HMKFCJRNVXCMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)propyl]-3-(trifluoromethyl)benzamide
• IUPAC传统名: 2-methyl-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propyl]-3-(trifluoromethyl)benzamide
• 别名: 2-methyl-N-[1-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)propyl]-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.063688
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9234332
• LogD (pH = 7.4): 2.6908853
• Log P: 3.693618
• 摩尔折射率: 90.8789 cm^3
• 极化性: 33.058712 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: 4.27
• LOG S: -5.33
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4