1-(2-{[(2,6-difluorophenyl)methyl](methyl)amino}ethyl)cyclopentan-1-ol

• ChemBase编号: 834901
• 分子式: C15H21F2NO
• 平均质量: 269.3301464
• 单一同位素质量: 269.15912074
• SMILES: c1(CN(CCC2(O)CCCC2)C)c(F)cccc1F
• Canonical SMILES: CN(Cc1c(F)cccc1F)CCC1(O)CCCC1
• InChI: InChI=1S/C15H21F2NO/c1-18(10-9-15(19)7-2-3-8-15)11-12-13(16)5-4-6-14(12)17/h4-6,19H,2-3,7-11H2,1H3
• InChIKey: XHNMJTUHUGXKSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2,6-difluorophenyl)methyl](methyl)amino}ethyl)cyclopentan-1-ol
• IUPAC传统名: 1-(2-{[(2,6-difluorophenyl)methyl](methyl)amino}ethyl)cyclopentan-1-ol
• 别名: 1-{2-[(2,6-difluorobenzyl)(methyl)amino]ethyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.741707
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2685788
• LogD (pH = 7.4): 2.6806898
• Log P: 2.8483748
• 摩尔折射率: 72.494 cm^3
• 极化性: 27.650652 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.7
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5