4-[(2,2,3,3,5,5,6,6-2H8)piperazin-1-yl]phenol

• ChemBase编号: 171082
• 分子式: C10H14N2O
• 平均质量: 178.23096
• 单一同位素质量: 178.11061308
• SMILES: c1(ccc(cc1)N1CCNCC1)O
• Canonical SMILES: Oc1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C10H14N2O/c13-10-3-1-9(2-4-10)12-7-5-11-6-8-12/h1-4,11,13H,5-8H2
• InChIKey: GPEOAEVZTOQXLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]phenol
• IUPAC传统名: 4-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]phenol
• 别名: 4-(1-Piperazinyl)phenol-d8 Hydrochloride; N-(4-Hydroxyphenyl)piperazine-d8, Dihydrobromide

登记号

• PubChem SID: 164226992
• PubChem CID: 45039491

理论计算性质

• Acid pKa: 10.3171215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7720954
• LogD (pH = 7.4): -0.26652226
• Log P: 1.0325403
• 摩尔折射率: 53.2229 cm^3
• 极化性: 20.23589 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO; Ethyl Acetate
• 外观: BrownSolid