4-{1-[1-hydroxy(2H10)cyclohexyl]-2-{[2-(4-hydroxyphenyl)ethyl]amino}(1-2H)ethyl}phenol

• ChemBase编号: 167241
• 分子式: C22H29NO3
• 平均质量: 355.47056
• 单一同位素质量: 355.21474379
• SMILES: c1cc(ccc1C(C1(CCCCC1)O)CNCCc1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)CCNCC(C1(O)CCCCC1)c1ccc(cc1)O
• InChI: InChI=1S/C22H29NO3/c24-19-8-4-17(5-9-19)12-15-23-16-21(18-6-10-20(25)11-7-18)22(26)13-2-1-3-14-22/h4-11,21,23-26H,1-3,12-16H2
• InChIKey: UMYJDHWHTKQULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-hydroxy(^2H₁₀)cyclohexyl]-2-{[2-(4-hydroxyphenyl)ethyl]amino}(1-^2H)ethyl}phenol
• IUPAC传统名: 4-{1-[1-hydroxy(^2H₁₀)cyclohexyl]-2-{[2-(4-hydroxyphenyl)ethyl]amino}(1-^2H)ethyl}phenol
• 别名: 1-[1-(4-Hydroxyphenyl)]-2-[((2-(4-hydroxyphenyl)ethyl)amino)ethyl]cyclohexanol-d11; 4-[2-[[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]amino]ethyl]phenol-d11; rac N,N-Didesmethyl-N-(4-hydroxyphenethyl)-O-desmethyl Venlafaxine-d11

登记号

• PubChem SID: 162261374
• PubChem CID: 71316030

理论计算性质

• Acid pKa: 9.565925
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.70229053
• LogD (pH = 7.4): 1.4334935
• Log P: 3.1591997
• 摩尔折射率: 104.5957 cm^3
• 极化性: 40.89232 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D441112

A labelled impurity of O-Desmethylvenlafaxine (D296500).