ethyl 4-[1-(4-oxo-3,4-dihydrophthalazine-1-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 349198
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C21H27N5O4/c1-2-30-21(29)25-12-10-24(11-13-25)15-6-5-9-26(14-15)20(28)18-16-7-3-4-8-17(16)19(27)23-22-18/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,23,27)
• InChIKey: CNCOSTMSZOQQGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(4-oxo-3,4-dihydrophthalazine-1-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(4-oxo-3,4-dihydro-1-phthalazinyl)carbonyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.80957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12649585
• LogD (pH = 7.4): 0.910439
• Log P: 0.9693598
• 摩尔折射率: 111.3306 cm^3
• 极化性: 42.161716 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.82
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 2