6-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 399718
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(N2CC(Cc3c(C)cccc3)(CO)CCC2)cnc1)C(=O)N(C)C
• Canonical SMILES: OCC1(CCCN(C1)c1cncc(n1)C(=O)N(C)C)Cc1ccccc1C
• InChI: InChI=1S/C21H28N4O2/c1-16-7-4-5-8-17(16)11-21(15-26)9-6-10-25(14-21)19-13-22-12-18(23-19)20(27)24(2)3/h4-5,7-8,12-13,26H,6,9-11,14-15H2,1-3H3
• InChIKey: BJYXVQMYBFKBFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-[3-(hydroxymethyl)-3-(2-methylbenzyl)piperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.05968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.328607
• LogD (pH = 7.4): 2.3286078
• Log P: 2.3286078
• 摩尔折射率: 107.5097 cm^3
• 极化性: 40.264095 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.96
• LOG S: -3.56
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5