1-[4-({[(4-fluorophenyl)methyl](1-hydroxybutan-2-yl)amino}methyl)phenyl]ethan-1-one

• ChemBase编号: 471519
• 分子式: C20H24FNO2
• 平均质量: 329.4084632
• 单一同位素质量: 329.17910723
• SMILES: N(Cc1ccc(F)cc1)(Cc1ccc(C(=O)C)cc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccc(cc1)F)Cc1ccc(cc1)C(=O)C)CO
• InChI: InChI=1S/C20H24FNO2/c1-3-20(14-23)22(13-17-6-10-19(21)11-7-17)12-16-4-8-18(9-5-16)15(2)24/h4-11,20,23H,3,12-14H2,1-2H3
• InChIKey: NXQBVJHNMDOLEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(4-fluorophenyl)methyl](1-hydroxybutan-2-yl)amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-({[(4-fluorophenyl)methyl](1-hydroxybutan-2-yl)amino}methyl)phenyl]ethanone
• 别名: 1-[4-({(4-fluorobenzyl)[1-(hydroxymethyl)propyl]amino}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.068205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2668126
• LogD (pH = 7.4): 3.0075004
• Log P: 3.5884604
• 摩尔折射率: 95.0676 cm^3
• 极化性: 36.49346 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.66
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8