1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-(3-chloro-2,6-difluorophenyl)ethan-1-one

• ChemBase编号: 523983
• 分子式: C13H15ClF2N2O2
• 平均质量: 304.7202064
• 单一同位素质量: 304.07901185
• SMILES: c1(CC(=O)N2C[C@H]([C@@H](CC2)N)O)c(c(ccc1F)Cl)F
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N)C(=O)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C13H15ClF2N2O2/c14-8-1-2-9(15)7(13(8)16)5-12(20)18-4-3-10(17)11(19)6-18/h1-2,10-11,19H,3-6,17H2/t10-,11-/m1/s1
• InChIKey: UNIXPEKSVFISCV-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-(3-chloro-2,6-difluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-(3-chloro-2,6-difluorophenyl)ethanone
• 别名: (3R*,4R*)-4-amino-1-[(3-chloro-2,6-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: 27.268757 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: 0.76
• LOG S: -2.07
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 2