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

• ChemBase编号: 341961
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(CC(C(=O)NCCn2nc(ccc2=O)c2ccccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C21H24N4O3/c26-19-10-6-16(14-24(19)17-7-8-17)21(28)22-12-13-25-20(27)11-9-18(23-25)15-4-2-1-3-5-15/h1-5,9,11,16-17H,6-8,10,12-14H2,(H,22,28)
• InChIKey: XMGNNZZXQHZJAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.458341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76161885
• LogD (pH = 7.4): 0.7616191
• Log P: 0.7616191
• 摩尔折射率: 105.4027 cm^3
• 极化性: 39.884624 Å^3
• 极化表面积: 82.08 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: 0.09
• LOG S: -3.85
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6