1-methyl-4-[2-(5-methylpyridin-3-yl)pyridine-4-carbonyl]piperazine

• ChemBase编号: 410751
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(c2cc(cnc2)C)ncc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)c1cncc(c1)C
• InChI: InChI=1S/C17H20N4O/c1-13-9-15(12-18-11-13)16-10-14(3-4-19-16)17(22)21-7-5-20(2)6-8-21/h3-4,9-12H,5-8H2,1-2H3
• InChIKey: KECSPESHPNCFOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(5-methylpyridin-3-yl)pyridine-4-carbonyl]piperazine
• IUPAC传统名: 1-methyl-4-[2-(5-methylpyridin-3-yl)pyridine-4-carbonyl]piperazine
• 别名: 5'-methyl-4-[(4-methylpiperazin-1-yl)carbonyl]-2,3'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11525862
• LogD (pH = 7.4): 1.1392915
• Log P: 1.2295101
• 摩尔折射率: 86.4715 cm^3
• 极化性: 34.100876 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 0.16
• LOG S: -2.81
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2