2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide

• ChemBase编号: 374814
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: n1([nH]c(=O)ccc1=O)CC(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C14H22N4O3/c1-17-8-2-3-11(9-17)6-7-15-13(20)10-18-14(21)5-4-12(19)16-18/h4-5,11H,2-3,6-10H2,1H3,(H,15,20)(H,16,19)
• InChIKey: RFZQQKAMDCFWRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide
• 别名: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.554327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.521328
• LogD (pH = 7.4): -3.1625266
• Log P: -1.3842852
• 摩尔折射率: 79.2217 cm^3
• 极化性: 30.02296 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.04
• LOG S: -1.77
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5