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

• ChemBase编号: 760640
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)c(=O)c(C(=O)NC(C)C)cn(c1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC(C)C
• InChI: InChI=1S/C25H31N3O5/c1-4-33-25(32)21-12-8-9-13-28(21)24(31)20-16-27(14-18-10-6-5-7-11-18)15-19(22(20)29)23(30)26-17(2)3/h5-7,10-11,15-17,21H,4,8-9,12-14H2,1-3H3,(H,26,30)
• InChIKey: YYBSGZSLMXGFQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.040512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.429292
• LogD (pH = 7.4): 2.4292924
• Log P: 2.4292927
• 摩尔折射率: 124.6638 cm^3
• 极化性: 47.790833 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: 1.38
• LOG S: -5.97
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 5