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

• ChemBase编号: 859691
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1cc(N)ccn1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1nccc(c1)N
• InChI: InChI=1S/C17H20N4O2/c1-12-2-3-15(20-11-12)17(23)5-8-21(9-6-17)16(22)14-10-13(18)4-7-19-14/h2-4,7,10-11,23H,5-6,8-9H2,1H3,(H2,18,19)
• InChIKey: NEINOBFIVBXFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminopyridine-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(4-aminopyridine-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(4-aminopyridin-2-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.046163734
• LogD (pH = 7.4): 0.25533235
• Log P: 0.2583909
• 摩尔折射率: 87.8401 cm^3
• 极化性: 32.970505 Å^3
• 极化表面积: 92.34 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: 4
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.53
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 2