N-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazine-2-carboxamide

• ChemBase编号: 614927
• 分子式: C15H15F2N5O
• 平均质量: 319.3093064
• 单一同位素质量: 319.12446657
• SMILES: c1(N2CC(C(=O)Nc3ccc(F)cc3)NCC2)ncc(cn1)F
• Canonical SMILES: Fc1ccc(cc1)NC(=O)C1NCCN(C1)c1ncc(cn1)F
• InChI: InChI=1S/C15H15F2N5O/c16-10-1-3-12(4-2-10)21-14(23)13-9-22(6-5-18-13)15-19-7-11(17)8-20-15/h1-4,7-8,13,18H,5-6,9H2,(H,21,23)
• InChIKey: BYKWPEZLCGYFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazine-2-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazine-2-carboxamide
• 别名: N-(4-fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.518441
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0145128025
• LogD (pH = 7.4): 1.4861758
• Log P: 1.7102823
• 摩尔折射率: 82.3923 cm^3
• 极化性: 29.925226 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 2.44
• LOG S: -3.61
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3