2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethan-1-one

• ChemBase编号: 722006
• 分子式: C17H25FN2O3
• 平均质量: 324.3904032
• 单一同位素质量: 324.18492089
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)CN(Cc1c(F)cccc1)C
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)CN(Cc1ccccc1F)C
• InChI: InChI=1S/C17H25FN2O3/c1-19(11-14-5-2-3-6-15(14)18)12-16(22)20-9-4-7-17(23,13-21)8-10-20/h2-3,5-6,21,23H,4,7-13H2,1H3
• InChIKey: SSNNUDULPMKSCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
• 别名: 1-[N-(2-fluorobenzyl)-N-methylglycyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6203476
• LogD (pH = 7.4): 0.21145779
• Log P: 0.24482632
• 摩尔折射率: 87.0681 cm^3
• 极化性: 33.518337 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5