2-(2-chloro-6-fluorophenyl)-1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}ethan-1-one

• ChemBase编号: 420729
• 分子式: C17H24ClFN2O2
• 平均质量: 342.8360632
• 单一同位素质量: 342.15103392
• SMILES: C(=O)(Cc1c(F)cccc1Cl)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C17H24ClFN2O2/c1-20(2)12-17(23)7-4-9-21(10-8-17)16(22)11-13-14(18)5-3-6-15(13)19/h3,5-6,23H,4,7-12H2,1-2H3
• InChIKey: XYHCPVTUGZHULD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}ethanone
• 别名: 1-[(2-chloro-6-fluorophenyl)acetyl]-4-[(dimethylamino)methyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4995923
• LogD (pH = 7.4): 0.009163206
• Log P: 1.7759857
• 摩尔折射率: 90.28 cm^3
• 极化性: 34.781662 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.89
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4