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

• ChemBase编号: 540629
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(nc(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)cnc1)C(=O)N(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C19H22N4O4/c1-22(2)19(25)14-8-20-9-18(21-14)23-6-5-13(15(24)10-23)12-3-4-16-17(7-12)27-11-26-16/h3-4,7-9,13,15,24H,5-6,10-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: BOSCDYFUMGICTG-DZGCQCFKSA-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]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.454604
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8217171
• LogD (pH = 7.4): 0.82171786
• Log P: 0.8217179
• 摩尔折射率: 98.8231 cm^3
• 极化性: 37.33852 Å^3
• 极化表面积: 88.02 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: 1
• Log P: 0.52
• LOG S: -2.35
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 3