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

• ChemBase编号: 480107
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C[C@H]([C@@H](CC1)N)O)Cc1ccc(Oc2cc(c(cc2)C)C)cc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N)Cc1ccc(cc1)Oc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H26N2O2/c1-14-3-6-18(11-15(14)2)24-17-7-4-16(5-8-17)12-22-10-9-19(21)20(23)13-22/h3-8,11,19-20,23H,9-10,12-13,21H2,1-2H3/t19-,20-/m1/s1
• InChIKey: RQNWCCKNMUJLAV-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2386055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6539055
• LogD (pH = 7.4): 0.45900315
• Log P: 2.9626555
• 摩尔折射率: 97.4028 cm^3
• 极化性: 38.19401 Å^3
• 极化表面积: 58.72 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: 4
• 质子供体: 2
• Log P: 3.37
• LOG S: -3.45
• 极化表面积: 58.72 Å^2
• 可自由旋转的化学键: 4