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

• ChemBase编号: 374878
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)C)CC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C21H25N3O3/c1-14(2)18-9-8-17(20(26)22-18)21(27)24-11-10-23(19(25)13-24)12-16-6-4-15(3)5-7-16/h4-9,14H,10-13H2,1-3H3,(H,22,26)
• InChIKey: WEROLOYMMJKJRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5188422
• LogD (pH = 7.4): 1.5186491
• Log P: 1.5188448
• 摩尔折射率: 105.9349 cm^3
• 极化性: 39.56171 Å^3
• 极化表面积: 69.72 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: 1.14
• LOG S: -2.85
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4