N-[(3R,4R)-3-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 324287
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C18H20N4O4/c1-11-2-3-12(8-15(11)23)18(26)22-7-4-13(16(24)10-22)21-17(25)14-9-19-5-6-20-14/h2-3,5-6,8-9,13,16,23-24H,4,7,10H2,1H3,(H,21,25)/t13-,16-/m1/s1
• InChIKey: DUUQWFBJVTYZBM-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.197414
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.37458307
• LogD (pH = 7.4): -0.38132346
• Log P: -0.37449607
• 摩尔折射率: 93.8593 cm^3
• 极化性: 35.351673 Å^3
• 极化表面积: 115.65 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: 6
• 质子供体: 3
• Log P: -0.87
• LOG S: -1.78
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 3