4-[2-(dimethylamino)-1-[1-hydroxy(3,3,4,4,5,5-2H6)cyclohexyl]ethyl]phenol

• ChemBase编号: 166611
• 分子式: C16H25NO2
• 平均质量: 263.3752
• 单一同位素质量: 263.18852905
• SMILES: c1cc(ccc1C(C1(CCCCC1)O)CN(C)C)O
• Canonical SMILES: CN(CC(C1(O)CCCCC1)c1ccc(cc1)O)C
• InChI: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
• InChIKey: KYYIDSXMWOZKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-1-[1-hydroxy(3,3,4,4,5,5-^2H₆)cyclohexyl]ethyl]phenol
• IUPAC传统名: 4-[2-(dimethylamino)-1-[1-hydroxy(3,3,4,4,5,5-^2H₆)cyclohexyl]ethyl]phenol
• 别名: 4-[2-(Dimethylamino)-1-(1-hydroxycyclo-hexyl)ethyl]phenol-d6; D,L-O-Desmethyl Venlafaxine-d6

登记号

• PubChem SID: 162260744
• PubChem CID: 45038904

理论计算性质

• Acid pKa: 10.111714
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5600763
• LogD (pH = 7.4): 1.0721254
• Log P: 2.2934265
• 摩尔折射率: 78.5419 cm^3
• 极化性: 30.689213 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Ethyl Acetate; Methanol
• 外观: White to Off-White Solid
• 熔点: 219-221°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D296502

A deuterated metabolite of Venlafaxine, a selective serotonin noradrenaline reuptake inhibitor. Used as an antidepressant.