1-(4-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 746557
• 分子式: C15H18F4N2O2
• 平均质量: 334.3092328
• 单一同位素质量: 334.13044071
• SMILES: c1(C(F)(F)F)c(cc(CN2CC(CN(C(=O)C)CC2)O)cc1)F
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C15H18F4N2O2/c1-10(22)21-5-4-20(8-12(23)9-21)7-11-2-3-13(14(16)6-11)15(17,18)19/h2-3,6,12,23H,4-5,7-9H2,1H3
• InChIKey: VBKFRNWCSVDRMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-[3-fluoro-4-(trifluoromethyl)benzyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1281411
• LogD (pH = 7.4): 1.295092
• Log P: 1.3788719
• 摩尔折射率: 77.0746 cm^3
• 极化性: 28.629288 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: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.68
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3