5-[(4-methylpiperazin-1-yl)methyl]-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]furan-2-carboxamide

• ChemBase编号: 397306
• 分子式: C16H24F3N3O2
• 平均质量: 347.3758696
• 单一同位素质量: 347.18206168
• SMILES: c1(C(=O)N[C@@H](C(F)(F)F)C(C)C)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)N[C@@H](C(F)(F)F)C(C)C
• InChI: InChI=1S/C16H24F3N3O2/c1-11(2)14(16(17,18)19)20-15(23)13-5-4-12(24-13)10-22-8-6-21(3)7-9-22/h4-5,11,14H,6-10H2,1-3H3,(H,20,23)/t14-/m1/s1
• InChIKey: SOGZNTXTUJUXGX-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methylpiperazin-1-yl)methyl]-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]furan-2-carboxamide
• IUPAC传统名: 5-[(4-methylpiperazin-1-yl)methyl]-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]furan-2-carboxamide
• 别名: 5-[(4-methylpiperazin-1-yl)methyl]-N-[(1R)-2-methyl-1-(trifluoromethyl)propyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.901167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.119074196
• LogD (pH = 7.4): 1.5901759
• Log P: 2.0754929
• 摩尔折射率: 85.7588 cm^3
• 极化性: 31.93184 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.89
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6