N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 383741
• 分子式: C21H24F3N3O3
• 平均质量: 423.4287696
• 单一同位素质量: 423.1769763
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccc(o1)C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O3/c1-14-6-7-17(30-14)13-26(2)19(28)11-18-20(29)25-8-9-27(18)12-15-4-3-5-16(10-15)21(22,23)24/h3-7,10,18H,8-9,11-13H2,1-2H3,(H,25,29)
• InChIKey: WDGATSASSRKTDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.359502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8032354
• LogD (pH = 7.4): 2.0627277
• Log P: 2.0673258
• 摩尔折射率: 105.707 cm^3
• 极化性: 39.458126 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -2.22
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6