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

• ChemBase编号: 769332
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1(c2nc(CN(C)C)cnc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CN(Cc1cncc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C22H26N4O/c1-25(2)14-19-12-23-13-22(24-19)26-10-9-20(21(27)15-26)18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11-13,20-21,27H,9-10,14-15H2,1-2H3/t20-,21+/m0/s1
• InChIKey: UNDAWLYNLGOAAG-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.448087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0842111
• LogD (pH = 7.4): 2.400144
• Log P: 2.526987
• 摩尔折射率: 109.0271 cm^3
• 极化性: 42.88035 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.31
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4