6-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]-2-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 458835
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: N1=C(C(=O)N2CC(C(=O)c3cc4c(OCO4)cc3)CCC2)CCC(=O)N1C
• Canonical SMILES: CN1N=C(CCC1=O)C(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O5/c1-21-17(23)7-5-14(20-21)19(25)22-8-2-3-13(10-22)18(24)12-4-6-15-16(9-12)27-11-26-15/h4,6,9,13H,2-3,5,7-8,10-11H2,1H3
• InChIKey: AHWIWACFZNWAOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]-2-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-{[3-(1,3-benzodioxol-5-ylcarbonyl)-1-piperidinyl]carbonyl}-2-methyl-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 16.392088
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0078707
• LogD (pH = 7.4): 1.0078708
• Log P: 1.0078708
• 摩尔折射率: 95.4865 cm^3
• 极化性: 36.720337 Å^3
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.66
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 3