1-(4-chloro-2-fluorobenzoyl)-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 335130
• 分子式: C18H19ClFN3O
• 平均质量: 347.8143632
• 单一同位素质量: 347.12006814
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C18H19ClFN3O/c1-12-9-15(10-13(2)21-12)22-5-7-23(8-6-22)18(24)16-4-3-14(19)11-17(16)20/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: MRLSJOORMTZXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-fluorobenzoyl)-4-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC传统名: 1-(4-chloro-2-fluorobenzoyl)-4-(2,6-dimethylpyridin-4-yl)piperazine
• 别名: 1-(4-chloro-2-fluorobenzoyl)-4-(2,6-dimethyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.889889
• LogD (pH = 7.4): 1.1892197
• Log P: 2.8012927
• 摩尔折射率: 93.5257 cm^3
• 极化性: 34.735653 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.03
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2