4-[1-(cyclohex-1-en-1-yl)-2-(dimethylamino)ethyl]phenol

• ChemBase编号: 165715
• 分子式: C16H23NO
• 平均质量: 245.35992
• 单一同位素质量: 245.17796436
• SMILES: c1cc(ccc1C(C1=CCCCC1)CN(C)C)O
• Canonical SMILES: CN(CC(c1ccc(cc1)O)C1=CCCCC1)C
• InChI: InChI=1S/C16H23NO/c1-17(2)12-16(13-6-4-3-5-7-13)14-8-10-15(18)11-9-14/h6,8-11,16,18H,3-5,7,12H2,1-2H3
• InChIKey: TZCZNCWNSMBGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclohex-1-en-1-yl)-2-(dimethylamino)ethyl]phenol
• IUPAC传统名: 4-[1-(cyclohex-1-en-1-yl)-2-(dimethylamino)ethyl]phenol
• 别名: 1-Cyclohexen-1-yl-4-methoxy-N,N-dimethylbenzeneethanamine; 4-[1-(cyclohex-1-en-1-yl)-2-(dimethylamino)ethyl]phenol; rac Dehydroxy-O-desmethyl Venlafaxine

登记号

• PubChem SID: 162259848
• PubChem CID: 70876285

理论计算性质

• Acid pKa: 9.04723
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.11885218
• LogD (pH = 7.4): 1.5094601
• Log P: 2.8000393
• 摩尔折射率: 77.8086 cm^3
• 极化性: 29.943556 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D230605

An impurity of O-Desmethylvenlafaxine (D296500).