2-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-3-methoxyphenol

• ChemBase编号: 543975
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: c1(CN2CCN(Cc3cc(F)ccc3)CC2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCN(CC1)Cc1cccc(c1)F)O
• InChI: InChI=1S/C19H23FN2O2/c1-24-19-7-3-6-18(23)17(19)14-22-10-8-21(9-11-22)13-15-4-2-5-16(20)12-15/h2-7,12,23H,8-11,13-14H2,1H3
• InChIKey: VTDIKTTYEVITIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-3-methoxyphenol
• IUPAC传统名: 2-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-3-methoxyphenol
• 别名: 2-{[4-(3-fluorobenzyl)piperazin-1-yl]methyl}-3-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.86032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7060547
• LogD (pH = 7.4): 2.4301805
• Log P: 2.7477524
• 摩尔折射率: 93.9239 cm^3
• 极化性: 36.060627 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.18
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5