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

• ChemBase编号: 723303
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClN3O3/c20-15-5-3-13(4-6-15)19(26)14-2-1-11-23(12-14)18(25)10-8-16-7-9-17(24)22-21-16/h3-6,14H,1-2,7-12H2,(H,22,24)
• InChIKey: IXRYOIUUTNEDEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.6302379
• LogD (pH = 7.4): 1.6302614
• Log P: 1.6302745
• 摩尔折射率: 98.7261 cm^3
• 极化性: 37.928715 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.884586
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.44
• LOG S: -4.52
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4