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

• ChemBase编号: 451672
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: c1(CN2CC(Nc3ccc(F)cc3)CCC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)Nc1ccc(cc1)F)O
• InChI: InChI=1S/C19H23FN2O2/c1-24-18-8-9-19(23)14(11-18)12-22-10-2-3-17(13-22)21-16-6-4-15(20)5-7-16/h4-9,11,17,21,23H,2-3,10,12-13H2,1H3
• InChIKey: AUSRCOPVDSESEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.538382
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1648129
• LogD (pH = 7.4): 1.7661268
• Log P: 2.723986
• 摩尔折射率: 94.7552 cm^3
• 极化性: 35.679546 Å^3
• 极化表面积: 44.73 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: 2
• Log P: 4.01
• LOG S: -3.4
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4