1-(2-methoxyethyl)-6-oxo-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 759759
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)C1CN(C(=O)CC1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C21H26N4O4/c1-29-14-13-24-15-17(7-9-19(24)26)21(28)22-11-12-25-20(27)10-8-18(23-25)16-5-3-2-4-6-16/h2-6,8,10,17H,7,9,11-15H2,1H3,(H,22,28)
• InChIKey: LSYNCHQBBWTNKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-oxo-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-6-oxo-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-6-oxo-N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.457201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24907884
• LogD (pH = 7.4): 0.24907905
• Log P: 0.24907905
• 摩尔折射率: 109.235 cm^3
• 极化性: 41.320946 Å^3
• 极化表面积: 91.31 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: 0.02
• LOG S: -3.36
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7