2-[(4-bromophenyl)methyl]azepane hydrochloride

• ChemBase编号: 163020
• 分子式: C13H19BrClN
• 平均质量: 304.65366
• 单一同位素质量: 303.03893929
• SMILES: Cl.C1CCCNC(C1)Cc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)CC1CCCCCN1.Cl
• InChI: InChI=1S/C13H18BrN.ClH/c14-12-7-5-11(6-8-12)10-13-4-2-1-3-9-15-13;/h5-8,13,15H,1-4,9-10H2;1H
• InChIKey: QOKYVVPQFJGTEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-bromophenyl)methyl]azepane hydrochloride
• IUPAC传统名: 2-[(4-bromophenyl)methyl]azepane hydrochloride
• 别名: 2-[(4-Bromophenyl)methyl]hexahydro-1H-azepine Hydrochloride

登记号

• PubChem SID: 162257155
• PubChem CID: 71314272

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.71047604
• LogD (pH = 7.4): 1.1203325
• Log P: 3.9437103
• 摩尔折射率: 68.097 cm^3
• 极化性: 26.614876 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B686525

A 2-substituted hexahydro azepine derivative.