4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]-2-({5-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]-2-hydroxyphenyl}methyl)phenol

• ChemBase编号: 166617
• 分子式: C33H50N2O4
• 平均质量: 538.7611
• 单一同位素质量: 538.37705809
• SMILES: c1c(c(ccc1C(C1(CCCCC1)O)CN(C)C)O)Cc1cc(ccc1O)C(C1(CCCCC1)O)CN(C)C
• Canonical SMILES: CN(CC(C1(O)CCCCC1)c1ccc(c(c1)Cc1cc(ccc1O)C(C1(O)CCCCC1)CN(C)C)O)C
• InChI: InChI=1S/C33H50N2O4/c1-34(2)22-28(32(38)15-7-5-8-16-32)24-11-13-30(36)26(19-24)21-27-20-25(12-14-31(27)37)29(23-35(3)4)33(39)17-9-6-10-18-33/h11-14,19-20,28-29,36-39H,5-10,15-18,21-23H2,1-4H3
• InChIKey: FBAYPDCBRZOERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]-2-({5-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]-2-hydroxyphenyl}methyl)phenol
• IUPAC传统名: 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]-2-({5-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]-2-hydroxyphenyl}methyl)phenol
• 别名: 2,2'-methylenebis[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol; O-Desmethyl Venlafaxine Dimer

登记号

• CAS号: 1187545-62-5
• PubChem SID: 162260750
• PubChem CID: 44229989

理论计算性质

• Acid pKa: 8.0333395
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.9524858
• LogD (pH = 7.4): 2.3037813
• Log P: 4.0541496
• 摩尔折射率: 160.763 cm^3
• 极化性: 62.4082 Å^3
• 极化表面积: 87.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - D296530

A dimer impurity of O-Desmethyl Venlaxafine (D296500).