4-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-1-(4-fluorophenyl)butan-1-one

• ChemBase编号: 451760
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: N1(CCC(CN(C)C)(O)CCC1)CCCC(=O)c1ccc(cc1)F
• Canonical SMILES: CN(CC1(O)CCCN(CC1)CCCC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H29FN2O2/c1-21(2)15-19(24)10-4-13-22(14-11-19)12-3-5-18(23)16-6-8-17(20)9-7-16/h6-9,24H,3-5,10-15H2,1-2H3
• InChIKey: HVELCEAWPLQPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-1-(4-fluorophenyl)butan-1-one
• IUPAC传统名: 4-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-1-(4-fluorophenyl)butan-1-one
• 别名: 4-{4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}-1-(4-fluorophenyl)-1-butanone

理论计算性质

JChem

• Acid pKa: 14.366291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.992313
• LogD (pH = 7.4): -0.64139944
• Log P: 1.8686032
• 摩尔折射率: 95.8382 cm^3
• 极化性: 36.915295 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7