5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}pyrazin-2-ol

• ChemBase编号: 561894
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: C(=O)(c1ncc(nc1)O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C16H17FN4O2/c17-13-3-1-2-12(8-13)11-20-4-6-21(7-5-20)16(23)14-9-19-15(22)10-18-14/h1-3,8-10H,4-7,11H2,(H,19,22)
• InChIKey: NFEUBMAJHVTFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}pyrazin-2-ol
• IUPAC传统名: 5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}pyrazin-2-ol
• 别名: 5-{[4-(3-fluorobenzyl)piperazin-1-yl]carbonyl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.69424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6217774
• LogD (pH = 7.4): 1.2085053
• Log P: 1.2269305
• 摩尔折射率: 83.4175 cm^3
• 极化性: 31.299902 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.03
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3