2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 556374
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)NCC1OCCC1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCCC1)NCC1CCCO1
• InChI: InChI=1S/C16H24N4O3/c21-15(17-11-14-5-4-8-23-14)12-20-16(22)9-13(10-18-20)19-6-2-1-3-7-19/h9-10,14H,1-8,11-12H2,(H,17,21)
• InChIKey: CJLHMXGGTNRYPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.122541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2340019
• LogD (pH = 7.4): -0.23400168
• Log P: -0.23400167
• 摩尔折射率: 87.752 cm^3
• 极化性: 32.79774 Å^3
• 极化表面积: 74.24 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: 1
• Log P: -0.76
• LOG S: -2.2
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5