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

• ChemBase编号: 677300
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c1(C(=O)N2C(C(=O)OC)CCCC2)c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C
• InChI: InChI=1S/C24H29N3O5/c1-16(2)26-14-18(22(29)25-13-17-9-5-4-6-10-17)21(28)19(15-26)23(30)27-12-8-7-11-20(27)24(31)32-3/h4-6,9-10,14-16,20H,7-8,11-13H2,1-3H3,(H,25,29)
• InChIKey: BBGVCWGGFPFAAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.969265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.072484
• LogD (pH = 7.4): 2.0724845
• Log P: 2.0724847
• 摩尔折射率: 119.9152 cm^3
• 极化性: 45.95465 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -5.64
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 5