3-({[(3-chloro-2,6-difluorophenyl)methyl]amino}methyl)piperidin-3-ol

• ChemBase编号: 353773
• 分子式: C13H17ClF2N2O
• 平均质量: 290.7366864
• 单一同位素质量: 290.09974729
• SMILES: c1(c(c(ccc1F)Cl)F)CNCC1(O)CNCCC1
• Canonical SMILES: Fc1ccc(c(c1CNCC1(O)CCCNC1)F)Cl
• InChI: InChI=1S/C13H17ClF2N2O/c14-10-2-3-11(15)9(12(10)16)6-18-8-13(19)4-1-5-17-7-13/h2-3,17-19H,1,4-8H2
• InChIKey: GOGXHTPYAMVKAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-chloro-2,6-difluorophenyl)methyl]amino}methyl)piperidin-3-ol
• IUPAC传统名: 3-({[(3-chloro-2,6-difluorophenyl)methyl]amino}methyl)piperidin-3-ol
• 别名: 3-{[(3-chloro-2,6-difluorobenzyl)amino]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.058844
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.4721591
• LogD (pH = 7.4): -0.6614831
• Log P: 1.755871
• 摩尔折射率: 70.6611 cm^3
• 极化性: 27.475384 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.76
• LOG S: -1.82
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4