5-(4-{[1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 374324
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1CCN(c2cc(=O)[nH]nc2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)c1cn[nH]c(=O)c1)CC1CCCCC1
• InChI: InChI=1S/C21H33N5O3/c27-19-13-18(14-22-23-19)25-11-9-24(10-12-25)16-21(29)7-4-8-26(20(21)28)15-17-5-2-1-3-6-17/h13-14,17,29H,1-12,15-16H2,(H,23,27)
• InChIKey: MMAAFQURPINZKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{[1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)-2H-pyridazin-3-one
• 别名: 5-(4-{[1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.37837
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1560915
• LogD (pH = 7.4): -0.3825313
• Log P: 0.46205568
• 摩尔折射率: 112.6937 cm^3
• 极化性: 42.70789 Å^3
• 极化表面积: 88.48 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: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.6
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 5