6-phenyl-5-[4-(piperidine-3-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 550394
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(n[nH]c(=O)c1)c1ccccc1)N1CCN(C(=O)C2CNCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(=O)[nH]nc1c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C20H25N5O2/c26-18-13-17(19(23-22-18)15-5-2-1-3-6-15)24-9-11-25(12-10-24)20(27)16-7-4-8-21-14-16/h1-3,5-6,13,16,21H,4,7-12,14H2,(H,22,26)
• InChIKey: PRCIHRBNDRVVED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-phenyl-5-[4-(piperidine-3-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-phenyl-5-[4-(piperidine-3-carbonyl)piperazin-1-yl]-2H-pyridazin-3-one
• 别名: 6-phenyl-5-[4-(piperidin-3-ylcarbonyl)piperazin-1-yl]pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.332458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5600128
• LogD (pH = 7.4): -1.5356869
• Log P: 0.31744003
• 摩尔折射率: 104.9965 cm^3
• 极化性: 39.48116 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.84
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3