{1-[6-(dimethylamino)pyrazin-2-yl]-3-ethylpiperidin-3-yl}methanol

• ChemBase编号: 492177
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(N2CC(CO)(CCC2)CC)cncc1N(C)C
• Canonical SMILES: CCC1(CO)CCCN(C1)c1cncc(n1)N(C)C
• InChI: InChI=1S/C14H24N4O/c1-4-14(11-19)6-5-7-18(10-14)13-9-15-8-12(16-13)17(2)3/h8-9,19H,4-7,10-11H2,1-3H3
• InChIKey: LLJKYCOCMOOCFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[6-(dimethylamino)pyrazin-2-yl]-3-ethylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[6-(dimethylamino)pyrazin-2-yl]-3-ethylpiperidin-3-yl}methanol
• 别名: {1-[6-(dimethylamino)pyrazin-2-yl]-3-ethylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.0709915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6969804
• LogD (pH = 7.4): 1.7000024
• Log P: 1.700041
• 摩尔折射率: 78.6158 cm^3
• 极化性: 29.122393 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.34
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4