[2-({4-[(3-chloro-2,6-difluorophenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 598420
• 分子式: C19H21ClF2N2O
• 平均质量: 366.8326464
• 单一同位素质量: 366.13104742
• SMILES: c1(c(c(ccc1F)Cl)F)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C19H21ClF2N2O/c20-17-5-6-18(21)16(19(17)22)12-24-9-7-23(8-10-24)11-14-3-1-2-4-15(14)13-25/h1-6,25H,7-13H2
• InChIKey: CXMNRVCPRJWGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(3-chloro-2,6-difluorophenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(3-chloro-2,6-difluorophenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: (2-{[4-(3-chloro-2,6-difluorobenzyl)piperazin-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6866921
• LogD (pH = 7.4): 3.2932322
• Log P: 3.608334
• 摩尔折射率: 97.3169 cm^3
• 极化性: 36.97714 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.77
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5