(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{6-[(dimethylamino)methyl]pyrazin-2-yl}piperidin-3-ol

• ChemBase编号: 760423
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(c2nc(CN(C)C)cnc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CN(Cc1cncc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H24N4O3/c1-22(2)10-14-8-20-9-19(21-14)23-6-5-15(16(24)11-23)13-3-4-17-18(7-13)26-12-25-17/h3-4,7-9,15-16,24H,5-6,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: IWRIHPVKNPBYKW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{6-[(dimethylamino)methyl]pyrazin-2-yl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{6-[(dimethylamino)methyl]pyrazin-2-yl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-{6-[(dimethylamino)methyl]pyrazin-2-yl}piperidin-3-ol

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): -0.28203213
• LogD (pH = 7.4): 1.0339007
• Log P: 1.1607438
• 摩尔折射率: 98.3438 cm^3
• 极化性: 37.811947 Å^3
• 极化表面积: 70.95 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: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.67
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 4