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

• ChemBase编号: 617532
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: C(=O)(N1CCN(c2nccnc2)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)c1cnccn1)c1cccc(c1)F)C
• InChI: InChI=1S/C18H22FN5O/c1-22(2)17(14-4-3-5-15(19)12-14)18(25)24-10-8-23(9-11-24)16-13-20-6-7-21-16/h3-7,12-13,17H,8-11H2,1-2H3
• InChIKey: SRNAQBAEZKTLGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethanone
• 别名: 1-(3-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(2-pyrazinyl)-1-piperazinyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17981508
• LogD (pH = 7.4): 1.1522666
• Log P: 1.2850461
• 摩尔折射率: 94.8109 cm^3
• 极化性: 35.67753 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.01
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4