6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 500803
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)cnc1)C(=O)N(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C22H24N4O2/c1-25(2)22(28)19-12-23-13-21(24-19)26-10-9-18(20(27)14-26)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11-13,18,20,27H,9-10,14H2,1-2H3/t18-,20+/m0/s1
• InChIKey: MHFADPQVTPNRBE-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide

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): 2.1879604
• LogD (pH = 7.4): 2.187961
• Log P: 2.187961
• 摩尔折射率: 109.5064 cm^3
• 极化性: 42.315094 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.56
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3