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

• ChemBase编号: 835736
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: N1(Cc2c(F)cccc2)CC(NCc2cc(c(cc2)O)OC)CCC1
• Canonical SMILES: COc1cc(CNC2CCCN(C2)Cc2ccccc2F)ccc1O
• InChI: InChI=1S/C20H25FN2O2/c1-25-20-11-15(8-9-19(20)24)12-22-17-6-4-10-23(14-17)13-16-5-2-3-7-18(16)21/h2-3,5,7-9,11,17,22,24H,4,6,10,12-14H2,1H3
• InChIKey: HRXUBJOXIZWRLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.094546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0290653
• LogD (pH = 7.4): 1.506664
• Log P: 2.983677
• 摩尔折射率: 97.8094 cm^3
• 极化性: 37.90266 Å^3
• 极化表面积: 44.73 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: 3.52
• LOG S: -2.54
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5