1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethan-1-one

• ChemBase编号: 360701
• 分子式: C13H15ClF2N2O2
• 平均质量: 304.7202064
• 单一同位素质量: 304.07901185
• SMILES: N1(C(=O)Cc2c(cc(c(c2)F)F)Cl)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)Cc1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C13H15ClF2N2O2/c14-8-5-10(16)9(15)3-7(8)4-13(20)18-2-1-11(17)12(19)6-18/h3,5,11-12,19H,1-2,4,6,17H2/t11-,12-/m1/s1
• InChIKey: UQPUIDGICIXFMD-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone
• 别名: (3R*,4R*)-4-amino-1-[(2-chloro-4,5-difluorophenyl)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): -2.3166718
• LogD (pH = 7.4): -1.308388
• Log P: 0.6617353
• 摩尔折射率: 70.6977 cm^3
• 极化性: 27.247606 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: 0.08
• LOG S: -2.8
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 2