2-[4-(2-methylpyridin-4-yl)piperazin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 492950
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: N1(c2cc(C(=O)N)ccn2)CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCN(CC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C16H19N5O/c1-12-10-14(3-5-18-12)20-6-8-21(9-7-20)15-11-13(16(17)22)2-4-19-15/h2-5,10-11H,6-9H2,1H3,(H2,17,22)
• InChIKey: YAORKAOESVEIQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methylpyridin-4-yl)piperazin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[4-(2-methylpyridin-4-yl)piperazin-1-yl]pyridine-4-carboxamide
• 别名: 2-[4-(2-methyl-4-pyridinyl)-1-piperazinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.8534775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55113393
• LogD (pH = 7.4): -0.29108217
• Log P: 0.9606526
• 摩尔折射率: 86.7048 cm^3
• 极化性: 31.642218 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.56
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3