1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 432720
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H23F3N2O/c1-21(2)15-8-3-4-9-22(12-15)16(23)11-13-6-5-7-14(10-13)17(18,19)20/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3/t15-/m0/s1
• InChIKey: XLBAFZKMCQEPDJ-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.14262833
• LogD (pH = 7.4): 1.4510252
• Log P: 3.05803
• 摩尔折射率: 84.7862 cm^3
• 极化性: 31.758442 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.98
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4