2-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 359732
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(c2cc(C(=O)N)ccn2)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C19H22N4O2/c1-13-7-14(2)9-15(8-13)11-23-6-5-22(12-18(23)24)17-10-16(19(20)25)3-4-21-17/h3-4,7-10H,5-6,11-12H2,1-2H3,(H2,20,25)
• InChIKey: ZXTXDYPFTYUXDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-4-carboxamide
• 别名: 2-[4-(3,5-dimethylbenzyl)-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): 1.9528496
• LogD (pH = 7.4): 2.0061717
• Log P: 2.0068989
• 摩尔折射率: 98.1478 cm^3
• 极化性: 36.214912 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: 1.31
• LOG S: -2.79
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4