6-(3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 719294
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H33N5O2/c1-18-5-2-3-7-21(18)27-15-13-26(14-16-27)20-6-4-12-28(17-20)23(30)11-9-19-8-10-22(29)25-24-19/h2-3,5,7,20H,4,6,8-17H2,1H3,(H,25,29)
• InChIKey: RDIBNZGIDQDVEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-3-oxopropyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-(3-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}-3-oxopropyl)-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.884631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41779953
• LogD (pH = 7.4): 1.2920383
• Log P: 1.7788429
• 摩尔折射率: 118.6964 cm^3
• 极化性: 45.185467 Å^3
• 极化表面积: 68.25 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: 1.66
• LOG S: -4.4
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 5