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

• ChemBase编号: 385982
• 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(Cc3cc(cc(c3)C)C)CC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)c1c(=O)cc([nH]c1C)C
• InChI: InChI=1S/C21H25N3O3/c1-13-7-14(2)9-17(8-13)11-23-5-6-24(12-19(23)26)21(27)20-16(4)22-15(3)10-18(20)25/h7-10H,5-6,11-12H2,1-4H3,(H,22,25)
• InChIKey: RPWSGSOVBIGSDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.781048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6037331
• LogD (pH = 7.4): 1.6037163
• Log P: 1.6037334
• 摩尔折射率: 107.3707 cm^3
• 极化性: 39.4853 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: 1.07
• LOG S: -2.79
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3