1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(pyridin-3-yl)piperazine

• ChemBase编号: 537956
• 分子式: C17H15ClF3N3O
• 平均质量: 369.7687096
• 单一同位素质量: 369.08557446
• SMILES: c1(C(=O)N2CCN(CC2)c2cnccc2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: Clc1ccc(cc1C(=O)N1CCN(CC1)c1cccnc1)C(F)(F)F
• InChI: InChI=1S/C17H15ClF3N3O/c18-15-4-3-12(17(19,20)21)10-14(15)16(25)24-8-6-23(7-9-24)13-2-1-5-22-11-13/h1-5,10-11H,6-9H2
• InChIKey: VVFIOMAJLSDKBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(pyridin-3-yl)piperazine
• 别名: 1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(3-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9859235
• LogD (pH = 7.4): 3.2679815
• Log P: 3.2736988
• 摩尔折射率: 90.1 cm^3
• 极化性: 32.69423 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: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3