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

• ChemBase编号: 858168
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: c1(CN2CC(Nc3cc(F)ccc3)CCC2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)Nc1cccc(c1)F)O
• InChI: InChI=1S/C19H23FN2O2/c1-24-19-9-3-8-18(23)17(19)13-22-10-4-7-16(12-22)21-15-6-2-5-14(20)11-15/h2-3,5-6,8-9,11,16,21,23H,4,7,10,12-13H2,1H3
• InChIKey: WAGCCCQWELDCPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.189244
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27095944
• LogD (pH = 7.4): 1.9114357
• Log P: 2.5558476
• 摩尔折射率: 94.7552 cm^3
• 极化性: 35.68086 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: -3.46
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4