2-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)-3-methoxyphenol

• ChemBase编号: 398092
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c1(CN(Cc2ccc(F)cc2)Cc2ccncc2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN(Cc1ccncc1)Cc1ccc(cc1)F)O
• InChI: InChI=1S/C21H21FN2O2/c1-26-21-4-2-3-20(25)19(21)15-24(14-17-9-11-23-12-10-17)13-16-5-7-18(22)8-6-16/h2-12,25H,13-15H2,1H3
• InChIKey: DWSASOMTFXEFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)-3-methoxyphenol
• IUPAC传统名: 2-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)-3-methoxyphenol
• 别名: 2-{[(4-fluorobenzyl)(pyridin-4-ylmethyl)amino]methyl}-3-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.767743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7758175
• LogD (pH = 7.4): 3.400794
• Log P: 3.5882258
• 摩尔折射率: 100.3295 cm^3
• 极化性: 38.42934 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -1.82
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7