2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 784074
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(c2cc(C(=O)N)ccn2)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C18H20N4O2/c1-13-2-4-14(5-3-13)11-22-9-8-21(12-17(22)23)16-10-15(18(19)24)6-7-20-16/h2-7,10H,8-9,11-12H2,1H3,(H2,19,24)
• InChIKey: QGJPZZFKRWDUES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-4-carboxamide
• 别名: 2-[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.844559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4394282
• LogD (pH = 7.4): 1.4927504
• Log P: 1.4934775
• 摩尔折射率: 93.1066 cm^3
• 极化性: 34.452534 Å^3
• 极化表面积: 79.53 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: 0.85
• LOG S: -2.29
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4