4-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 728406
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C23H23N3O3/c27-20-14-17(22(29)25-24-20)15-21(28)26-13-7-12-23(16-26,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,14H,7,12-13,15-16H2,(H,24,27)(H,25,29)
• InChIKey: RGTRBRUALWUHPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione
• 别名: 4-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.276762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8072675
• LogD (pH = 7.4): 1.8067634
• Log P: 1.8072741
• 摩尔折射率: 120.5866 cm^3
• 极化性: 42.102886 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.17
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4