1-[4-(dimethylamino)azepan-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethan-1-one

• ChemBase编号: 725734
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: C(c1cc(OCC(=O)N2CCC(N(C)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H23F3N2O2/c1-21(2)14-6-4-9-22(10-8-14)16(23)12-24-15-7-3-5-13(11-15)17(18,19)20/h3,5,7,11,14H,4,6,8-10,12H2,1-2H3
• InChIKey: HHYXKAQLRJCVOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)azepan-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)azepan-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
• 别名: N,N-dimethyl-1-{[3-(trifluoromethyl)phenoxy]acetyl}-4-azepanamine

理论计算性质

JChem

• Acid pKa: 16.58616
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0807875
• LogD (pH = 7.4): -0.008893774
• Log P: 2.3559847
• 摩尔折射率: 86.2908 cm^3
• 极化性: 32.494045 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.05
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5