2-(3,4-difluorophenyl)-5-(propan-2-yl)azepane hydrochloride

• ChemBase编号: 167442
• 分子式: C15H22ClF2N
• 平均质量: 289.7916864
• 单一同位素质量: 289.14088383
• SMILES: Cl.C1C(CCNC(C1)c1ccc(c(c1)F)F)C(C)C
• Canonical SMILES: CC(C1CCNC(CC1)c1ccc(c(c1)F)F)C.Cl
• InChI: InChI=1S/C15H21F2N.ClH/c1-10(2)11-4-6-15(18-8-7-11)12-3-5-13(16)14(17)9-12;/h3,5,9-11,15,18H,4,6-8H2,1-2H3;1H
• InChIKey: KUYOLLNXFXFBHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-difluorophenyl)-5-(propan-2-yl)azepane hydrochloride
• IUPAC传统名: 2-(3,4-difluorophenyl)-5-isopropylazepane hydrochloride
• 别名: 2-(3,4-Difluorophenyl)hexahydro-5-(1-methylethyl)-1H-azepine Hydrochoride

登记号

• PubChem SID: 162261575
• PubChem CID: 71316078

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.0028802
• LogD (pH = 7.4): 2.0118618
• Log P: 4.190307
• 摩尔折射率: 69.8502 cm^3
• 极化性: 27.000923 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 - D445940

A 2-substituted hexahydro azepine derivative.