N-[(3R,4R)-1-(5-acetylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 317305
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(c2ncc(C(=O)C)cc2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C18H20N4O3/c1-12(23)13-5-6-17(20-10-13)22-9-7-14(16(24)11-22)21-18(25)15-4-2-3-8-19-15/h2-6,8,10,14,16,24H,7,9,11H2,1H3,(H,21,25)/t14-,16-/m1/s1
• InChIKey: QYIQBJOFVGQWKK-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(5-acetylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(5-acetylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(5-acetylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.061686
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.24433218
• LogD (pH = 7.4): 0.37581813
• Log P: 0.37780434
• 摩尔折射率: 93.1103 cm^3
• 极化性: 34.97127 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.74
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4