4-fluoro-2-[({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)methyl]phenol

• ChemBase编号: 722013
• 分子式: C15H22FNO2
• 平均质量: 267.3390832
• 单一同位素质量: 267.16345717
• SMILES: c1(CN(CC2(CO)CCCC2)C)c(ccc(c1)F)O
• Canonical SMILES: OCC1(CCCC1)CN(Cc1cc(F)ccc1O)C
• InChI: InChI=1S/C15H22FNO2/c1-17(10-15(11-18)6-2-3-7-15)9-12-8-13(16)4-5-14(12)19/h4-5,8,18-19H,2-3,6-7,9-11H2,1H3
• InChIKey: AMAHPQWIXFBKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-2-[({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)methyl]phenol
• IUPAC传统名: 4-fluoro-2-[({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)methyl]phenol
• 别名: 4-fluoro-2-{[{[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.9963694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6447252
• LogD (pH = 7.4): 0.89520705
• Log P: 1.4465334
• 摩尔折射率: 74.1148 cm^3
• 极化性: 28.579203 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -1.6
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5