ethyl 3-[(4-fluorophenyl)methyl]-1-(4-oxo-3,4-dihydrophthalazine-1-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 675349
• 分子式: C24H24FN3O4
• 平均质量: 437.4634632
• 单一同位素质量: 437.17508448
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC(C(=O)OCC)(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1n[nH]c(=O)c2c1cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H24FN3O4/c1-2-32-23(31)24(14-16-8-10-17(25)11-9-16)12-5-13-28(15-24)22(30)20-18-6-3-4-7-19(18)21(29)27-26-20/h3-4,6-11H,2,5,12-15H2,1H3,(H,27,29)
• InChIKey: LHDCAKPYGWXWKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-(4-oxo-3,4-dihydrophthalazine-1-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-(4-oxo-3H-phthalazine-1-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-[(4-oxo-3,4-dihydro-1-phthalazinyl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.809563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4438448
• LogD (pH = 7.4): 3.443697
• Log P: 3.4438467
• 摩尔折射率: 116.5658 cm^3
• 极化性: 43.953438 Å^3
• 极化表面积: 88.07 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: 1
• Log P: 3.12
• LOG S: -5.19
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 4