N-methyl-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 339162
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: O=C(N(CCN1CCCCC1=O)C)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C19H29N5O3/c1-21(11-12-23-10-6-3-7-17(23)25)19(27)15-24-18(26)13-16(14-20-24)22-8-4-2-5-9-22/h13-14H,2-12,15H2,1H3
• InChIKey: GHCZMANWPNODBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• 别名: N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-2-(6-oxo-4-piperidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.636077
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5118044
• LogD (pH = 7.4): -0.51180416
• Log P: -0.51180416
• 摩尔折射率: 104.1806 cm^3
• 极化性: 38.836628 Å^3
• 极化表面积: 76.53 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: 0
• Log P: -0.21
• LOG S: -3.07
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6