N-(pyridin-3-yl)-3-({1-[2-(trifluoromethyl)phenyl]ethyl}amino)propanamide

• ChemBase编号: 546171
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: C(c1c(C(NCCC(=O)Nc2cnccc2)C)cccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccnc1)CCNC(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H18F3N3O/c1-12(14-6-2-3-7-15(14)17(18,19)20)22-10-8-16(24)23-13-5-4-9-21-11-13/h2-7,9,11-12,22H,8,10H2,1H3,(H,23,24)
• InChIKey: CSAOQXUCTJVVMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-yl)-3-({1-[2-(trifluoromethyl)phenyl]ethyl}amino)propanamide
• IUPAC传统名: N-(pyridin-3-yl)-3-({1-[2-(trifluoromethyl)phenyl]ethyl}amino)propanamide
• 别名: N-pyridin-3-yl-3-({1-[2-(trifluoromethyl)phenyl]ethyl}amino)propanamide

理论计算性质

JChem

• Acid pKa: 12.67332
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3017383
• LogD (pH = 7.4): 1.2089593
• Log P: 2.7576437
• 摩尔折射率: 86.6029 cm^3
• 极化性: 31.974375 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.5
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6