1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-(3-chlorophenyl)ethan-1-one

• ChemBase编号: 821484
• 分子式: C13H17ClN2O2
• 平均质量: 268.73928
• 单一同位素质量: 268.09785547
• SMILES: N1(C(=O)Cc2cc(Cl)ccc2)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C13H17ClN2O2/c14-10-3-1-2-9(6-10)7-13(18)16-5-4-11(15)12(17)8-16/h1-3,6,11-12,17H,4-5,7-8,15H2/t11-,12-/m1/s1
• InChIKey: MIYPRJUNIYQJDG-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-(3-chlorophenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-(3-chlorophenyl)ethanone
• 别名: (3R*,4R*)-4-amino-1-[(3-chlorophenyl)acetyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.2200365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6020758
• LogD (pH = 7.4): -1.593792
• Log P: 0.37633142
• 摩尔折射率: 70.2649 cm^3
• 极化性: 27.725069 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.64
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 2