ethyl 1-{5-[(2-methylpropyl)carbamoyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carbonyl}piperidine-2-carboxylate

• ChemBase编号: 327921
• 分子式: C22H33N3O5
• 平均质量: 419.51452
• 单一同位素质量: 419.24202117
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C(C)C
• InChI: InChI=1S/C22H33N3O5/c1-6-30-22(29)18-9-7-8-10-25(18)21(28)17-13-24(15(4)5)12-16(19(17)26)20(27)23-11-14(2)3/h12-15,18H,6-11H2,1-5H3,(H,23,27)
• InChIKey: SMJYKZJTHYFLFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{5-[(2-methylpropyl)carbamoyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carbonyl}piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-{1-isopropyl-5-[(2-methylpropyl)carbamoyl]-4-oxopyridine-3-carbonyl}piperidine-2-carboxylate
• 别名: ethyl 1-({5-[(isobutylamino)carbonyl]-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.189916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.949122
• LogD (pH = 7.4): 1.9491227
• Log P: 1.9491227
• 摩尔折射率: 113.7954 cm^3
• 极化性: 43.74656 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -5.46
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 4