2-fluoro-4-({[2-(1-hydroxycyclopentyl)ethyl](methyl)amino}methyl)-6-methoxyphenol

• ChemBase编号: 560155
• 分子式: C16H24FNO3
• 平均质量: 297.3650632
• 单一同位素质量: 297.17402185
• SMILES: c1(c(cc(cc1OC)CN(CCC1(O)CCCC1)C)F)O
• Canonical SMILES: COc1cc(CN(CCC2(O)CCCC2)C)cc(c1O)F
• InChI: InChI=1S/C16H24FNO3/c1-18(8-7-16(20)5-3-4-6-16)11-12-9-13(17)15(19)14(10-12)21-2/h9-10,19-20H,3-8,11H2,1-2H3
• InChIKey: HESUQJHMDJDRCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-4-({[2-(1-hydroxycyclopentyl)ethyl](methyl)amino}methyl)-6-methoxyphenol
• IUPAC传统名: 2-fluoro-4-({[2-(1-hydroxycyclopentyl)ethyl](methyl)amino}methyl)-6-methoxyphenol
• 别名: 2-fluoro-4-{[[2-(1-hydroxycyclopentyl)ethyl](methyl)amino]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.181869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4808258
• LogD (pH = 7.4): 1.2692782
• Log P: 1.836101
• 摩尔折射率: 80.7217 cm^3
• 极化性: 31.116316 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 2.09
• LOG S: -2.15
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6