1-[(3-methylpyridin-2-yl)methyl]-4-[3-(trifluoromethyl)benzoyl]piperazine

• ChemBase编号: 426963
• 分子式: C19H20F3N3O
• 平均质量: 363.3768096
• 单一同位素质量: 363.15584694
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H20F3N3O/c1-14-4-3-7-23-17(14)13-24-8-10-25(11-9-24)18(26)15-5-2-6-16(12-15)19(20,21)22/h2-7,12H,8-11,13H2,1H3
• InChIKey: BBXXDUBMUDYXIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-[3-(trifluoromethyl)benzoyl]piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-[3-(trifluoromethyl)benzoyl]piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6433752
• LogD (pH = 7.4): 3.087864
• Log P: 3.0979004
• 摩尔折射率: 93.9283 cm^3
• 极化性: 34.648182 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.18
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4