methyl 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 339058
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)OC)C(=O)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1cn(cc(c1=O)C(=O)OC)C(C)C
• InChI: InChI=1S/C20H31N3O4/c1-7-15-10-21(8-9-23(15)14(4)5)19(25)16-11-22(13(2)3)12-17(18(16)24)20(26)27-6/h11-15H,7-10H2,1-6H3
• InChIKey: WGZUELNKPOILRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-1-isopropyl-4-oxopyridine-3-carboxylate
• 别名: methyl 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22531247
• LogD (pH = 7.4): 1.848559
• Log P: 2.1839056
• 摩尔折射率: 104.7721 cm^3
• 极化性: 40.35261 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.59
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 6