(3R,4R)-4-amino-1-({3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)piperidin-3-ol

• ChemBase编号: 628093
• 分子式: C19H22ClFN2O2
• 平均质量: 364.8415832
• 单一同位素质量: 364.13538385
• SMILES: c1(COc2cc(CN3C[C@H]([C@@H](CC3)N)O)ccc2)c(F)cccc1Cl
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N)Cc1cccc(c1)OCc1c(F)cccc1Cl
• InChI: InChI=1S/C19H22ClFN2O2/c20-16-5-2-6-17(21)15(16)12-25-14-4-1-3-13(9-14)10-23-8-7-18(22)19(24)11-23/h1-6,9,18-19,24H,7-8,10-12,22H2/t18-,19-/m1/s1
• InChIKey: PMYZLLCNBDELHW-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-({3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-({3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-{3-[(2-chloro-6-fluorobenzyl)oxy]benzyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.2386055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8584046
• LogD (pH = 7.4): 0.24874695
• Log P: 2.7490742
• 摩尔折射率: 97.1766 cm^3
• 极化性: 37.96382 Å^3
• 极化表面积: 58.72 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: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -2.76
• 极化表面积: 58.72 Å^2
• 可自由旋转的化学键: 5