1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-2-hydroxyethan-1-one

• ChemBase编号: 642551
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(N2CCN(C(=O)C(c3ccc(cc3)F)O)CC2)nc(cnc1C)C
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCN(CC1)c1nc(C)cnc1C)O
• InChI: InChI=1S/C18H21FN4O2/c1-12-11-20-13(2)17(21-12)22-7-9-23(10-8-22)18(25)16(24)14-3-5-15(19)6-4-14/h3-6,11,16,24H,7-10H2,1-2H3
• InChIKey: PJRRYNIJWZNYNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-2-hydroxyethan-1-one
• IUPAC传统名: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-2-hydroxyethanone
• 别名: 2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.413815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8384753
• LogD (pH = 7.4): 0.8390286
• Log P: 0.8390399
• 摩尔折射率: 92.2671 cm^3
• 极化性: 34.65077 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.99
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3