2-(3-chloro-5-fluorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide

• ChemBase编号: 844284
• 分子式: C13H16ClFN2O2
• 平均质量: 286.7297432
• 单一同位素质量: 286.08843366
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)Cc1cc(cc(c1)Cl)F
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)Cc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C13H16ClFN2O2/c14-9-3-8(4-10(15)6-9)5-13(19)17-11-1-2-16-7-12(11)18/h3-4,6,11-12,16,18H,1-2,5,7H2,(H,17,19)/t11-,12-/m1/s1
• InChIKey: QMISAWHQPFBJIS-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-5-fluorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• IUPAC传统名: 2-(3-chloro-5-fluorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• 别名: 2-(3-chloro-5-fluorophenyl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.691611
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.4293032
• LogD (pH = 7.4): -1.259807
• Log P: 0.7279377
• 摩尔折射率: 70.3592 cm^3
• 极化性: 27.463417 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: -0.15
• LOG S: -2.47
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3