4-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 463643
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)C)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C18H18ClN3O3/c1-12-2-4-13(5-3-12)10-21-6-7-22(11-16(21)23)18(25)14-8-15(19)17(24)20-9-14/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,24)
• InChIKey: JOLSFFJGMHOWHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.242537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9378033
• LogD (pH = 7.4): 0.93238795
• Log P: 0.9378733
• 摩尔折射率: 95.8364 cm^3
• 极化性: 35.92465 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: -0.09
• LOG S: -3.06
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3