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

• ChemBase编号: 424417
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)Cc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N(C)C)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C15H23N3O2/c1-18(2)12-5-3-11(4-6-12)9-15(20)17-13-7-8-16-10-14(13)19/h3-6,13-14,16,19H,7-10H2,1-2H3,(H,17,20)/t13-,14-/m1/s1
• InChIKey: CHTZVZJEKFSEOH-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.211075
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1623356
• LogD (pH = 7.4): -1.8998944
• Log P: 0.089234926
• 摩尔折射率: 79.7666 cm^3
• 极化性: 30.664398 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.25
• LOG S: -2.32
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4