N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 379741
• 分子式: C22H28N4O5
• 平均质量: 428.48152
• 单一同位素质量: 428.20597002
• SMILES: N1=C(C(=O)N2CCC(CC2)CCC(=O)Nc2cc3c(OCCO3)cc2)CCC(=O)N1C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C22H28N4O5/c1-25-21(28)7-4-17(24-25)22(29)26-10-8-15(9-11-26)2-6-20(27)23-16-3-5-18-19(14-16)31-13-12-30-18/h3,5,14-15H,2,4,6-13H2,1H3,(H,23,27)
• InChIKey: PXWNOAUCTDSVHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.302238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0550952
• LogD (pH = 7.4): 1.0550953
• Log P: 1.0550953
• 摩尔折射率: 114.4673 cm^3
• 极化性: 43.37763 Å^3
• 极化表面积: 100.54 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: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.44
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 5