1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxy-3-methylbutan-1-one

• ChemBase编号: 414698
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)C(C(C)C)O
• Canonical SMILES: CC(C(C(=O)N1CCCN(CC1)c1ccc(cc1)F)O)C
• InChI: InChI=1S/C16H23FN2O2/c1-12(2)15(20)16(21)19-9-3-8-18(10-11-19)14-6-4-13(17)5-7-14/h4-7,12,15,20H,3,8-11H2,1-2H3
• InChIKey: HWPWWVAFVALSPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxy-3-methylbutan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxy-3-methylbutan-1-one
• 别名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 12.946892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9732434
• LogD (pH = 7.4): 1.9966685
• Log P: 1.9969767
• 摩尔折射率: 81.0814 cm^3
• 极化性: 30.662172 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.97
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3