4-(4-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase编号: 841304
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(N2CCN(Cc3ccc(C#CCCO)cc3)CC2)ncc(cn1)F
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCN(CC1)c1ncc(cn1)F
• InChI: InChI=1S/C19H21FN4O/c20-18-13-21-19(22-14-18)24-10-8-23(9-11-24)15-17-6-4-16(5-7-17)3-1-2-12-25/h4-7,13-14,25H,2,8-12,15H2
• InChIKey: YPUIITKBCOAJCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• 别名: 4-(4-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8297607
• LogD (pH = 7.4): 2.327795
• Log P: 2.5460155
• 摩尔折射率: 95.1788 cm^3
• 极化性: 35.817394 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.63
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6