N-[3-oxo-3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propyl]acetamide

• ChemBase编号: 760473
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: C(c1c(CCC2CN(C(=O)CCNC(=O)C)CCC2)cccc1)(F)(F)F
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c1-14(25)23-11-10-18(26)24-12-4-5-15(13-24)8-9-16-6-2-3-7-17(16)19(20,21)22/h2-3,6-7,15H,4-5,8-13H2,1H3,(H,23,25)
• InChIKey: YLBMRAVBXUPQJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-oxo-3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propyl]acetamide
• IUPAC传统名: N-[3-oxo-3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propyl]acetamide
• 别名: N-[3-oxo-3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.8218355
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.664922
• LogD (pH = 7.4): 2.664922
• Log P: 2.664922
• 摩尔折射率: 93.6465 cm^3
• 极化性: 35.112442 Å^3
• 极化表面积: 49.41 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: 3.2
• LOG S: -4.1
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6