2-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-5-methoxyphenol

• ChemBase编号: 746903
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: N1(Cc2c(cc(cc2)OC)O)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H22F2N2O2/c1-25-16-6-4-13(19(24)10-16)11-23-8-2-3-15(12-23)22-14-5-7-17(20)18(21)9-14/h4-7,9-10,15,22,24H,2-3,8,11-12H2,1H3
• InChIKey: VBNASNOQRHFFDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-5-methoxyphenol
• IUPAC传统名: 2-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-5-methoxyphenol
• 别名: 2-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}methyl)-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.186982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4045293
• LogD (pH = 7.4): 2.0394924
• Log P: 2.6866496
• 摩尔折射率: 94.9716 cm^3
• 极化性: 35.37194 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: 4.19
• LOG S: -3.72
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4