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

• ChemBase编号: 727479
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1(CC(=O)N2C(CCc3ccc(cc3)O)CCCC2)[nH]c(=O)ccc1=O
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C19H23N3O4/c23-16-8-5-14(6-9-16)4-7-15-3-1-2-12-21(15)19(26)13-22-18(25)11-10-17(24)20-22/h5-6,8-11,15,23H,1-4,7,12-13H2,(H,20,24)
• InChIKey: WISMJJHZNINBDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.47066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1923333
• LogD (pH = 7.4): 1.1887547
• Log P: 1.1923791
• 摩尔折射率: 97.01 cm^3
• 极化性: 36.8361 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 2.36
• LOG S: -3.24
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 5