2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 493651
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: C(=O)(N1CCN(c2nc(ccc2)C)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)N1CCN(CC1)c1cccc(n1)C)N(C)C
• InChI: InChI=1S/C20H25FN4O/c1-15-6-4-9-18(22-15)24-10-12-25(13-11-24)20(26)19(23(2)3)16-7-5-8-17(21)14-16/h4-9,14,19H,10-13H2,1-3H3
• InChIKey: GJNQUUOUALOARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]ethanone
• 别名: 1-(3-fluorophenyl)-N,N-dimethyl-2-[4-(6-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3411586
• LogD (pH = 7.4): 2.295846
• Log P: 2.6340888
• 摩尔折射率: 101.5593 cm^3
• 极化性: 38.31705 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: 2.56
• LOG S: -3.98
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4