1-[2-({[2-(2-hydroxyethoxy)phenyl]methyl}(methyl)amino)ethyl]cyclopentan-1-ol

• ChemBase编号: 667952
• 分子式: C17H27NO3
• 平均质量: 293.40118
• 单一同位素质量: 293.19909373
• SMILES: c1(CN(CCC2(O)CCCC2)C)c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN(CCC1(O)CCCC1)C
• InChI: InChI=1S/C17H27NO3/c1-18(11-10-17(20)8-4-5-9-17)14-15-6-2-3-7-16(15)21-13-12-19/h2-3,6-7,19-20H,4-5,8-14H2,1H3
• InChIKey: LZIJBFZWKDPDAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(2-hydroxyethoxy)phenyl]methyl}(methyl)amino)ethyl]cyclopentan-1-ol
• IUPAC传统名: 1-[2-({[2-(2-hydroxyethoxy)phenyl]methyl}(methyl)amino)ethyl]cyclopentan-1-ol
• 别名: 1-{2-[[2-(2-hydroxyethoxy)benzyl](methyl)amino]ethyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.584533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9875016
• LogD (pH = 7.4): 0.78507656
• Log P: 1.7151976
• 摩尔折射率: 84.8167 cm^3
• 极化性: 33.29329 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -1.85
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8