1-(2-{[(2-chloro-4-fluorophenyl)methyl](methyl)amino}ethyl)cyclopentan-1-ol

• ChemBase编号: 858440
• 分子式: C15H21ClFNO
• 平均质量: 285.7847432
• 单一同位素质量: 285.1295702
• SMILES: c1(c(cc(cc1)F)Cl)CN(CCC1(O)CCCC1)C
• Canonical SMILES: CN(Cc1ccc(cc1Cl)F)CCC1(O)CCCC1
• InChI: InChI=1S/C15H21ClFNO/c1-18(9-8-15(19)6-2-3-7-15)11-12-4-5-13(17)10-14(12)16/h4-5,10,19H,2-3,6-9,11H2,1H3
• InChIKey: LSXLMOPDGGNWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2-chloro-4-fluorophenyl)methyl](methyl)amino}ethyl)cyclopentan-1-ol
• IUPAC传统名: 1-(2-{[(2-chloro-4-fluorophenyl)methyl](methyl)amino}ethyl)cyclopentan-1-ol
• 别名: 1-{2-[(2-chloro-4-fluorobenzyl)(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): 1.1820437
• LogD (pH = 7.4): 2.8705258
• Log P: 3.3097174
• 摩尔折射率: 77.0824 cm^3
• 极化性: 29.853765 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: 3.04
• LOG S: -2.87
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5