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

• ChemBase编号: 96578
• 分子式: C17H15ClF3N3O
• 平均质量: 369.7687096
• 单一同位素质量: 369.08557446
• SMILES: N1(c2c(cccn2)C(F)(F)F)CCN(C(=O)c2cccc(c2)Cl)CC1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C17H15ClF3N3O/c18-13-4-1-3-12(11-13)16(25)24-9-7-23(8-10-24)15-14(17(19,20)21)5-2-6-22-15/h1-6,11H,7-10H2
• InChIKey: AYIUFESWJHZWPA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01314417
• PubChem SID: 162083227
• PubChem CID: 2781746

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.594359
• LogD (pH = 7.4): 3.863238
• Log P: 3.8681562
• 摩尔折射率: 90.4135 cm^3
• 极化性: 32.680645 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