3-[6-(dimethylamino)pyrazin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 455908
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(N(C)C)cncc1c1cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1cncc(n1)N(C)C
• InChI: InChI=1S/C19H26N4O/c1-23(2)19-13-20-12-18(22-19)15-9-14(10-17(24)11-15)6-7-16-5-3-4-8-21-16/h9-13,16,21,24H,3-8H2,1-2H3
• InChIKey: WXHCHFQLECOEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(dimethylamino)pyrazin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[6-(dimethylamino)pyrazin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-[6-(dimethylamino)pyrazin-2-yl]-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.542346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.054279763
• LogD (pH = 7.4): 0.5309026
• Log P: 2.3140697
• 摩尔折射率: 97.6476 cm^3
• 极化性: 38.55359 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 3.56
• LOG S: -3.03
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5