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

• ChemBase编号: 578669
• 分子式: C13H17ClN2O2
• 平均质量: 268.73928
• 单一同位素质量: 268.09785547
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C13H17ClN2O2/c14-10-3-1-2-9(6-10)7-13(18)16-11-4-5-15-8-12(11)17/h1-3,6,11-12,15,17H,4-5,7-8H2,(H,16,18)/t11-,12-/m1/s1
• InChIKey: FBJQBUNHFRLRAX-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.087721
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.572016
• LogD (pH = 7.4): -1.4025598
• Log P: 0.5852357
• 摩尔折射率: 70.1428 cm^3
• 极化性: 27.725069 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: 0.24
• LOG S: -2.67
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3