1-[(3,4-dimethylphenyl)methyl]-4-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazin-2-one

• ChemBase编号: 448104
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(c(cc3)C)C)CC2)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C22H25N3O3/c1-14-6-7-16(10-15(14)2)12-24-8-9-25(13-20(24)26)22(28)18-11-17-4-3-5-19(17)23-21(18)27/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3,(H,23,27)
• InChIKey: NAFPXQGYESFXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-{2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazin-2-one
• 别名: 3-{[4-(3,4-dimethylbenzyl)-3-oxo-1-piperazinyl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.963199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4469273
• LogD (pH = 7.4): 1.4468236
• Log P: 1.4469287
• 摩尔折射率: 108.9843 cm^3
• 极化性: 40.599678 Å^3
• 极化表面积: 69.72 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: 1.19
• LOG S: -2.98
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3