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

• ChemBase编号: 548217
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(nc(N2CC(CC=C)(CO)CCC2)cnc1)C(=O)N(C)C
• Canonical SMILES: C=CCC1(CO)CCCN(C1)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C16H24N4O2/c1-4-6-16(12-21)7-5-8-20(11-16)14-10-17-9-13(18-14)15(22)19(2)3/h4,9-10,21H,1,5-8,11-12H2,2-3H3
• InChIKey: ZFYKDLBLJDOKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-[3-allyl-3-(hydroxymethyl)-1-piperidinyl]-N,N-dimethyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.060752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8219623
• LogD (pH = 7.4): 0.8219631
• Log P: 0.8219631
• 摩尔折射率: 87.0186 cm^3
• 极化性: 32.43678 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: 0.62
• LOG S: -1.95
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5