N-{2-[(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)formamido]ethyl}acetamide

• ChemBase编号: 336524
• 分子式: C18H22F3N3O3
• 平均质量: 385.3807896
• 单一同位素质量: 385.16132624
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCNC(=O)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(=O)NCCNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O3/c1-12(25)22-7-8-23-17(27)14-5-6-16(26)24(11-14)10-13-3-2-4-15(9-13)18(19,20)21/h2-4,9,14H,5-8,10-11H2,1H3,(H,22,25)(H,23,27)
• InChIKey: HXANXDGLVVNTJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)formamido]ethyl}acetamide
• IUPAC传统名: N-{2-[(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)formamido]ethyl}acetamide
• 别名: N-[2-(acetylamino)ethyl]-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.037383
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5082051
• LogD (pH = 7.4): 0.5082052
• Log P: 0.50820524
• 摩尔折射率: 92.5403 cm^3
• 极化性: 34.68643 Å^3
• 极化表面积: 78.51 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: 1.03
• LOG S: -3.11
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6