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

• ChemBase编号: 493967
• 分子式: C20H22F3N3O
• 平均质量: 377.4033896
• 单一同位素质量: 377.171497
• SMILES: C(c1c(CCNC(=O)C(N2CCCC2)c2cnccc2)cccc1)(F)(F)F
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O/c21-20(22,23)17-8-2-1-6-15(17)9-11-25-19(27)18(26-12-3-4-13-26)16-7-5-10-24-14-16/h1-2,5-8,10,14,18H,3-4,9,11-13H2,(H,25,27)
• InChIKey: YXIKZVHDVURNIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.728733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.313803
• LogD (pH = 7.4): 2.8519497
• Log P: 3.1004236
• 摩尔折射率: 97.8749 cm^3
• 极化性: 36.74924 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.84
• LOG S: -3.08
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7