5,6-dimethyl-2-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 698864
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C20H25N3O2/c1-15-12-18(24)23(21-16(15)2)13-19(25)22-11-7-10-20(3,14-22)17-8-5-4-6-9-17/h4-6,8-9,12H,7,10-11,13-14H2,1-3H3
• InChIKey: OLAVFGQWLQBBOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]pyridazin-3-one
• 别名: 5,6-dimethyl-2-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]pyridazin-3(2H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -5.16

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.607099
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1678655
• LogD (pH = 7.4): 2.1678655
• Log P: 2.1678655
• 摩尔折射率: 98.4981 cm^3
• 极化性: 37.55286 Å^3
• 极化表面积: 52.98 Å^2