1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine

• ChemBase编号: 96604
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: N1(c2ncccc2C(F)(F)F)CCN(C(=O)c2cc(ccc2)OC)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2/c1-26-14-5-2-4-13(12-14)17(25)24-10-8-23(9-11-24)16-15(18(19,20)21)6-3-7-22-16/h2-7,12H,8-11H2,1H3
• InChIKey: PCQRKKXKEIAJFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
• IUPAC传统名: 1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
• 别名: (3-methoxyphenyl){4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}methanone

登记号

• MDL号: MFCD01480112
• PubChem SID: 162083253
• PubChem CID: 2781784

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.832643
• LogD (pH = 7.4): 3.1015222
• Log P: 3.1064403
• 摩尔折射率: 92.0719 cm^3
• 极化性: 33.279804 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