3-[(dimethylamino)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidin-3-ol

• ChemBase编号: 463346
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(N2CC(CN(C)C)(O)CCC2)nc(cnc1C)C
• Canonical SMILES: CN(CC1(O)CCCN(C1)c1nc(C)cnc1C)C
• InChI: InChI=1S/C14H24N4O/c1-11-8-15-12(2)13(16-11)18-7-5-6-14(19,10-18)9-17(3)4/h8,19H,5-7,9-10H2,1-4H3
• InChIKey: NYFDCQUWGGJDLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(3,6-dimethyl-2-pyrazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.025547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.024091
• LogD (pH = 7.4): -1.475482
• Log P: 0.22101845
• 摩尔折射率: 77.0815 cm^3
• 极化性: 29.354708 Å^3
• 极化表面积: 52.49 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: 0.65
• LOG S: -0.68
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3