2-fluoro-6-({4-[4-(hydroxymethyl)pyridin-2-yl]piperazin-1-yl}methyl)phenol

• ChemBase编号: 711591
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: N1(c2nccc(c2)CO)CCN(Cc2c(c(F)ccc2)O)CC1
• Canonical SMILES: OCc1ccnc(c1)N1CCN(CC1)Cc1cccc(c1O)F
• InChI: InChI=1S/C17H20FN3O2/c18-15-3-1-2-14(17(15)23)11-20-6-8-21(9-7-20)16-10-13(12-22)4-5-19-16/h1-5,10,22-23H,6-9,11-12H2
• InChIKey: IBFKZJLVGPQALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-({4-[4-(hydroxymethyl)pyridin-2-yl]piperazin-1-yl}methyl)phenol
• IUPAC传统名: 2-fluoro-6-({4-[4-(hydroxymethyl)pyridin-2-yl]piperazin-1-yl}methyl)phenol
• 别名: 2-fluoro-6-({4-[4-(hydroxymethyl)pyridin-2-yl]piperazin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.1042814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.041745987
• LogD (pH = 7.4): 1.4595333
• Log P: 1.416914
• 摩尔折射率: 88.3191 cm^3
• 极化性: 32.897663 Å^3
• 极化表面积: 59.83 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: 2
• Log P: 0.85
• LOG S: -0.65
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4