6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 427056
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(c2cc(cc(c2)CCC2NCCCC2)O)cnc1)C(=O)N(C)C
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C20H26N4O2/c1-24(2)20(26)19-13-21-12-18(23-19)15-9-14(10-17(25)11-15)6-7-16-5-3-4-8-22-16/h9-13,16,22,25H,3-8H2,1-2H3
• InChIKey: SXYQNWKOXDBKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-[3-hydroxy-5-(2-piperidin-2-ylethyl)phenyl]-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.54292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0728877
• LogD (pH = 7.4): -0.48789904
• Log P: 1.2957027
• 摩尔折射率: 101.4053 cm^3
• 极化性: 40.231075 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.44
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5