6-{3-oxo-3-[3-(phenylamino)piperidin-1-yl]propyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 667752
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(Nc2ccccc2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c23-17-10-8-15(20-21-17)9-11-18(24)22-12-4-7-16(13-22)19-14-5-2-1-3-6-14/h1-3,5-6,16,19H,4,7-13H2,(H,21,23)
• InChIKey: LNDZCIZSPNYIGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.753168
• LogD (pH = 7.4): 0.78263456
• Log P: 0.78303623
• 摩尔折射率: 93.3703 cm^3
• 极化性: 35.26266 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -4.03
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5