2-phenylazepane

• ChemBase编号: 176512
• 分子式: C12H17N
• 平均质量: 175.27008
• 单一同位素质量: 175.13609955
• SMILES: C1CCC(NCC1)c1ccccc1
• Canonical SMILES: C1CCNC(CC1)c1ccccc1
• InChI: InChI=1S/C12H17N/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2
• InChIKey: QFRVVKIFIHGQCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenylazepane
• IUPAC传统名: 2-phenylazepane
• 别名: Hexahydro-2-phenyl-1H-azepine; 2-Phenyl-hexamethylenimine; 2-Phenylhexahydroazepine; 2-Phenylperhydroazepine; 2-Phenylazepane

登记号

• CAS号: 3466-82-8
• MDL号: MFCD02663698
• PubChem SID: 164232422
• PubChem CID: 4428838

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.33460137
• LogD (pH = 7.4): 0.33889577
• Log P: 2.8862965
• 摩尔折射率: 55.7192 cm^3
• 极化性: 22.237682 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.052

产品相关信息

• 纯度: 95%; 98%

详细说明

Toronto Research Chemicals - P319450

Can be used in the preparation of pyrrolylphenylsulfonates as dopamine D3 antagonists as well as in the preparation of substituted amidothiophene derivatives for use as 11-β-HSD1 inhibitors.