2-(4,5-dimethyl-1H-imidazol-1-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide

• ChemBase编号: 388296
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: n1(c(c(nc1)C)C)CC(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(Cn1cnc(c1C)C)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C12H20N4O2/c1-8-9(2)16(7-14-8)6-12(18)15-10-3-4-13-5-11(10)17/h7,10-11,13,17H,3-6H2,1-2H3,(H,15,18)/t10-,11-/m1/s1
• InChIKey: WCSUXESUSPXANL-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dimethyl-1H-imidazol-1-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• IUPAC传统名: 2-(4,5-dimethylimidazol-1-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• 别名: 2-(4,5-dimethyl-1H-imidazol-1-yl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.729189
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.8506484
• LogD (pH = 7.4): -3.8785193
• Log P: -1.7424364
• 摩尔折射率: 67.7077 cm^3
• 极化性: 26.217827 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 3
• Log P: -1.02
• LOG S: -1.48
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3