ethyl 1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 697860
• 分子式: C23H27FN2O4
• 平均质量: 414.4698832
• 单一同位素质量: 414.19548557
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3ccc(F)cc3)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(C)c([nH]c1=O)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O4/c1-4-30-22(29)23(13-17-6-8-18(24)9-7-17)10-5-11-26(14-23)21(28)19-12-15(2)16(3)25-20(19)27/h6-9,12H,4-5,10-11,13-14H2,1-3H3,(H,25,27)
• InChIKey: YHRPMSCKNGKQSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.002615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6987555
• LogD (pH = 7.4): 2.6986613
• Log P: 2.6987574
• 摩尔折射率: 112.9953 cm^3
• 极化性: 42.57191 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.76
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 4