N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(3-methylpyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 703159
• 分子式: C18H18F4N4O
• 平均质量: 382.3553328
• 单一同位素质量: 382.1416741
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CC1)Nc1c(c(C(F)(F)F)ccc1)F
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1C)Nc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C18H18F4N4O/c1-12-11-23-6-5-15(12)25-7-9-26(10-8-25)17(27)24-14-4-2-3-13(16(14)19)18(20,21)22/h2-6,11H,7-10H2,1H3,(H,24,27)
• InChIKey: QGMAAHBWUGRDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(3-methylpyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(3-methylpyridin-4-yl)piperazine-1-carboxamide
• 别名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(3-methylpyridin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.32809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3948572
• LogD (pH = 7.4): 2.45642
• Log P: 3.379302
• 摩尔折射率: 95.0141 cm^3
• 极化性: 33.6231 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.51
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3