1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 834031
• 分子式: C13H15ClF3N3O
• 平均质量: 321.7259096
• 单一同位素质量: 321.08557446
• SMILES: N1(C(=O)CCC(F)(F)F)CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C13H15ClF3N3O/c14-10-1-2-11(18-9-10)19-5-7-20(8-6-19)12(21)3-4-13(15,16)17/h1-2,9H,3-8H2
• InChIKey: MLXJHPOPTLYKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4,4,4-trifluorobutan-1-one
• 别名: 1-(5-chloro-2-pyridinyl)-4-(4,4,4-trifluorobutanoyl)piperazine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4391878
• LogD (pH = 7.4): 2.4709775
• Log P: 2.4713995
• 摩尔折射率: 73.7805 cm^3
• 极化性: 27.124865 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.4
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4