1-methyl-4-{2-[2-(trifluoromethyl)phenyl]pyridine-4-carbonyl}piperazine

• ChemBase编号: 411921
• 分子式: C18H18F3N3O
• 平均质量: 349.3502296
• 单一同位素质量: 349.14019687
• SMILES: C(c1c(c2cc(C(=O)N3CCN(CC3)C)ccn2)cccc1)(F)(F)F
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O/c1-23-8-10-24(11-9-23)17(25)13-6-7-22-16(12-13)14-4-2-3-5-15(14)18(19,20)21/h2-7,12H,8-11H2,1H3
• InChIKey: APIOKWQEEOWJJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[2-(trifluoromethyl)phenyl]pyridine-4-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{2-[2-(trifluoromethyl)phenyl]pyridine-4-carbonyl}piperazine
• 别名: 1-methyl-4-{2-[2-(trifluoromethyl)phenyl]isonicotinoyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5314221
• LogD (pH = 7.4): 2.722193
• Log P: 2.8116095
• 摩尔折射率: 89.5609 cm^3
• 极化性: 34.182915 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.42
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3