ethyl 1-(4-oxo-3,4-dihydrophthalazine-1-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 348081
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC(C(=O)OCC)(CCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1n[nH]c(=O)c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C25H27N3O4/c1-2-32-24(31)25(15-13-18-9-4-3-5-10-18)14-8-16-28(17-25)23(30)21-19-11-6-7-12-20(19)22(29)27-26-21/h3-7,9-12H,2,8,13-17H2,1H3,(H,27,29)
• InChIKey: QXJAAGVXINRJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-oxo-3,4-dihydrophthalazine-1-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(4-oxo-3H-phthalazine-1-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(4-oxo-3,4-dihydro-1-phthalazinyl)carbonyl]-3-(2-phenylethyl)-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): 3.7457116
• LogD (pH = 7.4): 3.7455637
• Log P: 3.7457135
• 摩尔折射率: 120.9504 cm^3
• 极化性: 46.087376 Å^3
• 极化表面积: 88.07 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: 3.36
• LOG S: -4.9
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 5