1-cyclopentyl-4-(6-oxo-1,6-dihydropyridine-2-carbonyl)piperazin-2-one

• ChemBase编号: 736264
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: N1(C(=O)c2[nH]c(=O)ccc2)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)C(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C15H19N3O3/c19-13-7-3-6-12(16-13)15(21)17-8-9-18(14(20)10-17)11-4-1-2-5-11/h3,6-7,11H,1-2,4-5,8-10H2,(H,16,19)
• InChIKey: RAHJXWFGYBIEOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(6-oxo-1,6-dihydropyridine-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-(6-oxo-1H-pyridine-2-carbonyl)piperazin-2-one
• 别名: 1-cyclopentyl-4-[(6-oxo-1,6-dihydropyridin-2-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.566438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41356567
• LogD (pH = 7.4): -0.4161453
• Log P: -0.41353235
• 摩尔折射率: 79.1106 cm^3
• 极化性: 29.36205 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.01
• LOG S: -1.76
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2