methyl 2-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carboxylate

• ChemBase编号: 601119
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)c(C(=O)OC)cccn1
• Canonical SMILES: COC(=O)c1cccnc1N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H23N3O3/c1-14-9-15(2)11-16(10-14)12-22-7-8-23(13-18(22)24)19-17(20(25)26-3)5-4-6-21-19/h4-6,9-11H,7-8,12-13H2,1-3H3
• InChIKey: ATRAZXSXTRZSEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carboxylate
• 别名: methyl 2-[4-(3,5-dimethylbenzyl)-3-oxo-1-piperazinyl]nicotinate

理论计算性质

JChem

• Acid pKa: 18.463507
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0997765
• LogD (pH = 7.4): 3.158923
• Log P: 3.1597354
• 摩尔折射率: 101.0947 cm^3
• 极化性: 37.805294 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.64
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5