methyl 4-{2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetyl}piperazine-1-carboxylate

• ChemBase编号: 828792
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N1CCN(C(=O)OC)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C17H25N5O4/c1-26-17(25)21-9-7-20(8-10-21)16(24)13-22-15(23)11-14(12-18-22)19-5-3-2-4-6-19/h11-12H,2-10,13H2,1H3
• InChIKey: HLNGDQDZBVOOIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetyl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetyl}piperazine-1-carboxylate
• 别名: methyl 4-[(6-oxo-4-piperidin-1-ylpyridazin-1(6H)-yl)acetyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.590886
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7356097
• LogD (pH = 7.4): -0.7356096
• Log P: -0.7356096
• 摩尔折射率: 96.3389 cm^3
• 极化性: 35.90845 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.24
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 4