3-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol

• ChemBase编号: 592201
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: N1(C(CN(Cc2cc(O)ccc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cccc(c1)O
• InChI: InChI=1S/C20H24F2N2O2/c21-19-5-4-16(11-20(19)22)13-24-8-7-23(14-17(24)6-9-25)12-15-2-1-3-18(26)10-15/h1-5,10-11,17,25-26H,6-9,12-14H2
• InChIKey: VDVDPENGIKRNTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol
• IUPAC传统名: 3-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol
• 别名: 3-{[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.424795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8204659
• LogD (pH = 7.4): 2.486621
• Log P: 2.7398136
• 摩尔折射率: 98.505 cm^3
• 极化性: 37.521732 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: 4
• 质子供体: 2
• Log P: 3.33
• LOG S: -1.5
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6