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

• ChemBase编号: 446997
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C20H24F2N2O2/c1-26-19-7-6-18(21)20(22)17(19)13-24-10-8-23(9-11-24)12-15-4-2-3-5-16(15)14-25/h2-7,25H,8-14H2,1H3
• InChIKey: RLCALILFIULYHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8810076
• LogD (pH = 7.4): 2.5073376
• Log P: 2.8466182
• 摩尔折射率: 98.9753 cm^3
• 极化性: 37.585354 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 1.49
• LOG S: -2.11
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6