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

• ChemBase编号: 472327
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H31N3O3/c1-23(2,3)18-8-6-16(7-9-18)22(29)17-5-4-14-26(15-17)21(28)13-11-19-10-12-20(27)25-24-19/h6-9,17H,4-5,10-15H2,1-3H3,(H,25,27)
• InChIKey: SJTMUYXQGADBNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.884591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5712466
• LogD (pH = 7.4): 2.571273
• Log P: 2.5712862
• 摩尔折射率: 112.5872 cm^3
• 极化性: 43.298023 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.28
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6