3-methyl-1-[(3-methylphenyl)methyl]-4-(1,8-naphthyridine-2-carbonyl)piperazin-2-one

• ChemBase编号: 661169
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)c2nc3ncccc3cc2)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)c1ccc2c(n1)nccc2
• InChI: InChI=1S/C22H22N4O2/c1-15-5-3-6-17(13-15)14-25-11-12-26(16(2)21(25)27)22(28)19-9-8-18-7-4-10-23-20(18)24-19/h3-10,13,16H,11-12,14H2,1-2H3
• InChIKey: ARSNCWNOEVHYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(3-methylphenyl)methyl]-4-(1,8-naphthyridine-2-carbonyl)piperazin-2-one
• IUPAC传统名: 3-methyl-1-[(3-methylphenyl)methyl]-4-(1,8-naphthyridine-2-carbonyl)piperazin-2-one
• 别名: 3-methyl-1-(3-methylbenzyl)-4-(1,8-naphthyridin-2-ylcarbonyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.576698
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6755998
• LogD (pH = 7.4): 2.675602
• Log P: 2.675602
• 摩尔折射率: 107.7739 cm^3
• 极化性: 41.09922 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.46
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3