methyl 4-[4-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)piperazin-1-yl]benzoate

• ChemBase编号: 660902
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(C(=O)N2CCN(c3ccc(C(=O)OC)cc3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C19H21N3O4/c1-20-13-15(5-8-17(20)23)18(24)22-11-9-21(10-12-22)16-6-3-14(4-7-16)19(25)26-2/h3-8,13H,9-12H2,1-2H3
• InChIKey: ZZMFJDNSQMSYJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]benzoate
• 别名: methyl 4-{4-[(1-methyl-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 极化性: 36.651196 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0576847
• LogD (pH = 7.4): 1.0577177
• Log P: 1.0577182
• 摩尔折射率: 99.1307 cm^3

Provided by Chembridge

• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.1