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

• ChemBase编号: 414011
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1([nH]c(=O)ccc1=O)CCNC1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C18H24N4O3/c1-25-16-4-2-15(3-5-16)21-11-8-14(9-12-21)19-10-13-22-18(24)7-6-17(23)20-22/h2-7,14,19H,8-13H2,1H3,(H,20,23)
• InChIKey: VGKWKCQDPMNGQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.821781
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.787493
• LogD (pH = 7.4): -1.5207196
• Log P: 0.2492578
• 摩尔折射率: 96.6853 cm^3
• 极化性: 36.501766 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.42
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 6