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

• ChemBase编号: 712823
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C21H27N3O4/c1-14-12-17(28-2)7-8-18(14)21(27)15-4-3-11-24(13-15)20(26)10-6-16-5-9-19(25)23-22-16/h7-8,12,15H,3-6,9-11,13H2,1-2H3,(H,23,25)
• InChIKey: GKKJWUFVZJJFPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.884595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3819413
• LogD (pH = 7.4): 1.3819668
• Log P: 1.38198
• 摩尔折射率: 105.4257 cm^3
• 极化性: 40.319206 Å^3
• 极化表面积: 88.07 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.06
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5