3-bromo-1-{4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl}propan-1-one

• ChemBase编号: 95238
• 分子式: C14H17BrF3N3O
• 平均质量: 380.2034896
• 单一同位素质量: 379.05070884
• SMILES: N1(CCN(c2ncc(cc2)C(F)(F)F)CCC1)C(=O)CCBr
• Canonical SMILES: BrCCC(=O)N1CCCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C14H17BrF3N3O/c15-5-4-13(22)21-7-1-6-20(8-9-21)12-3-2-11(10-19-12)14(16,17)18/h2-3,10H,1,4-9H2
• InChIKey: RTGMPBFLWPRCFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-1-{4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl}propan-1-one
• IUPAC传统名: 3-bromo-1-{4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl}propan-1-one
• 别名: 3-bromo-1-{4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl}propan-1-one

登记号

• MDL号: MFCD01569581
• PubChem SID: 162081888
• PubChem CID: 2779440

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2409227
• LogD (pH = 7.4): 2.426727
• Log P: 2.4297488
• 摩尔折射率: 82.2397 cm^3
• 极化性: 29.899075 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true