2-(dimethylamino)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethan-1-one

• ChemBase编号: 384763
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)c1cc(C)nc(c1)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H27FN4O/c1-15-13-19(14-16(2)23-15)25-9-11-26(12-10-25)21(27)20(24(3)4)17-5-7-18(22)8-6-17/h5-8,13-14,20H,9-12H2,1-4H3
• InChIKey: XZZSJAREDXHQLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
• 别名: 2-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-1-(4-fluorophenyl)-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.307624
• LogD (pH = 7.4): 0.39538556
• Log P: 2.1710014
• 摩尔折射率: 105.8373 cm^3
• 极化性: 40.076405 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.42
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4