6-(3-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-oxopropyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 452290
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H21FN4O2/c19-15-3-1-2-14(12-15)13-22-8-10-23(11-9-22)18(25)7-5-16-4-6-17(24)21-20-16/h1-4,6,12H,5,7-11,13H2,(H,21,24)
• InChIKey: FJOXJJKNJOHNAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-oxopropyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-(3-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-oxopropyl)-2H-pyridazin-3-one
• 别名: 6-{3-[4-(3-fluorobenzyl)-1-piperazinyl]-3-oxopropyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.5028515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0049081896
• LogD (pH = 7.4): 0.84703034
• Log P: 0.88266927
• 摩尔折射率: 93.8254 cm^3
• 极化性: 35.08833 Å^3
• 极化表面积: 65.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.16
• 极化表面积: 69.3 Å^2