2-(3-chloro-2,4-difluorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide

• ChemBase编号: 859288
• 分子式: C13H15ClF2N2O2
• 平均质量: 304.7202064
• 单一同位素质量: 304.07901185
• SMILES: c1(c(c(CC(=O)N[C@H]2[C@H](O)CNCC2)ccc1F)F)Cl
• Canonical SMILES: O=C(Cc1ccc(c(c1F)Cl)F)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C13H15ClF2N2O2/c14-12-8(15)2-1-7(13(12)16)5-11(20)18-9-3-4-17-6-10(9)19/h1-2,9-10,17,19H,3-6H2,(H,18,20)/t9-,10-/m1/s1
• InChIKey: CZNFCNSPODKSDW-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-2,4-difluorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• IUPAC传统名: 2-(3-chloro-2,4-difluorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• 别名: 2-(3-chloro-2,4-difluorophenyl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.752647
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.2864697
• LogD (pH = 7.4): -1.1164874
• Log P: 0.8706396
• 摩尔折射率: 70.5756 cm^3
• 极化性: 27.296177 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.6
• LOG S: -1.94
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3