3-(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperazin-1-yl)phenol

• ChemBase编号: 641271
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(c2cc(O)ccc2)CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H30N2O2/c1-22(2,26)11-10-18-6-8-19(9-7-18)17-23-12-14-24(15-13-23)20-4-3-5-21(25)16-20/h3-9,16,25-26H,10-15,17H2,1-2H3
• InChIKey: JFKTTWYNADEGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperazin-1-yl)phenol
• IUPAC传统名: 3-(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperazin-1-yl)phenol
• 别名: 3-{4-[4-(3-hydroxy-3-methylbutyl)benzyl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 9.777363
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5166749
• LogD (pH = 7.4): 3.2820232
• Log P: 3.8994431
• 摩尔折射率: 108.3591 cm^3
• 极化性: 41.43659 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.25
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6