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

• ChemBase编号: 344360
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(Cc2c(OCc3c(C)cccc3)cccc2)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1ccccc1OCc1ccccc1C
• InChI: InChI=1S/C20H26N2O2/c1-15-6-2-3-8-17(15)14-24-20-9-5-4-7-16(20)12-22-11-10-18(21)19(23)13-22/h2-9,18-19,23H,10-14,21H2,1H3/t18-,19-/m1/s1
• InChIKey: MHGPOOZDHSUPNT-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.238598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8944949
• LogD (pH = 7.4): 0.076705456
• Log P: 2.515749
• 摩尔折射率: 97.1966 cm^3
• 极化性: 38.21146 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: 2.49
• LOG S: -2.7
• 极化表面积: 58.72 Å^2
• 可自由旋转的化学键: 5