1-{2-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 562191
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1(CC(=O)N2CC(COc3ccc(cc3)C)CCC2)[nH]c(=O)ccc1=O
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C19H23N3O4/c1-14-4-6-16(7-5-14)26-13-15-3-2-10-21(11-15)19(25)12-22-18(24)9-8-17(23)20-22/h4-9,15H,2-3,10-13H2,1H3,(H,20,23)
• InChIKey: ICRVJAKKSDGMPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-2H-pyridazine-3,6-dione
• 别名: 1-(2-{3-[(4-methylphenoxy)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.312509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7958924
• LogD (pH = 7.4): 0.79542804
• Log P: 0.7958984
• 摩尔折射率: 96.9929 cm^3
• 极化性: 36.832783 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.87
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5