6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 381689
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: n1c(C(=O)N)cncc1N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C17H18N4O4/c18-17(23)12-6-19-7-16(20-12)21-4-3-11(13(22)8-21)10-1-2-14-15(5-10)25-9-24-14/h1-2,5-7,11,13,22H,3-4,8-9H2,(H2,18,23)/t11-,13+/m0/s1
• InChIKey: QJZMQTACALTCIX-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrazine-2-carboxamide
• 别名: 6-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.17155
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.37436494
• LogD (pH = 7.4): 0.37436634
• Log P: 0.37436578
• 摩尔折射率: 89.0297 cm^3
• 极化性: 33.67847 Å^3
• 极化表面积: 110.8 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: 2
• Log P: 1.09
• LOG S: -2.62
• 极化表面积: 110.8 Å^2
• 可自由旋转的化学键: 3