1-{2-[3-methoxy-5-(trifluoromethyl)phenyl]pyridine-4-carbonyl}-4-methylpiperazine

• ChemBase编号: 651829
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(c2cc(C(F)(F)F)cc(c2)OC)ncc1
• Canonical SMILES: COc1cc(cc(c1)C(F)(F)F)c1nccc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H20F3N3O2/c1-24-5-7-25(8-6-24)18(26)13-3-4-23-17(11-13)14-9-15(19(20,21)22)12-16(10-14)27-2/h3-4,9-12H,5-8H2,1-2H3
• InChIKey: RLQGUQYVKHVHDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-methoxy-5-(trifluoromethyl)phenyl]pyridine-4-carbonyl}-4-methylpiperazine
• IUPAC传统名: 1-{2-[3-methoxy-5-(trifluoromethyl)phenyl]pyridine-4-carbonyl}-4-methylpiperazine
• 别名: 1-{2-[3-methoxy-5-(trifluoromethyl)phenyl]isonicotinoyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3688624
• LogD (pH = 7.4): 2.563599
• Log P: 2.6539383
• 摩尔折射率: 96.0241 cm^3
• 极化性: 36.729156 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.86
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4