[(2-fluorophenyl)methyl](2-methoxyethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 472461
• 分子式: C16H19FN2O
• 平均质量: 274.3332632
• 单一同位素质量: 274.14814146
• SMILES: c1(CN(Cc2ccncc2)CCOC)c(F)cccc1
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C16H19FN2O/c1-20-11-10-19(12-14-6-8-18-9-7-14)13-15-4-2-3-5-16(15)17/h2-9H,10-13H2,1H3
• InChIKey: QWVSFNFKKPZYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)methyl](2-methoxyethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2-fluorophenyl)methyl](2-methoxyethyl)(pyridin-4-ylmethyl)amine
• 别名: (2-fluorobenzyl)(2-methoxyethyl)(pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9910698
• LogD (pH = 7.4): 2.3669555
• Log P: 2.5171697
• 摩尔折射率: 78.3163 cm^3
• 极化性: 30.090921 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -0.98
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7