4-(5-methylpyridin-2-yl)-1-(pyrazine-2-carbonyl)piperidin-4-ol

• ChemBase编号: 658666
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1nccnc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C16H18N4O2/c1-12-2-3-14(19-10-12)16(22)4-8-20(9-5-16)15(21)13-11-17-6-7-18-13/h2-3,6-7,10-11,22H,4-5,8-9H2,1H3
• InChIKey: RXIDKDIPLOCHCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-(pyrazine-2-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-(pyrazine-2-carbonyl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-(pyrazin-2-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24894576
• LogD (pH = 7.4): -0.132089
• Log P: -0.13035558
• 摩尔折射率: 80.9828 cm^3
• 极化性: 30.951582 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.82
• LOG S: -1.99
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2