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

• ChemBase编号: 569392
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: C(c1cc(CCC2CN(C(=O)CCNC(=O)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c1-14(25)23-10-9-18(26)24-11-3-5-16(13-24)8-7-15-4-2-6-17(12-15)19(20,21)22/h2,4,6,12,16H,3,5,7-11,13H2,1H3,(H,23,25)
• InChIKey: ODSGZKMQNIXDOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.880577
• 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: 35.111656 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: -4.76
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6