3-methoxy-1-(2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 544111
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C18H24N4O3/c1-14-10-19-22(11-14)12-15-5-8-20(9-6-15)17(23)13-21-7-3-4-16(25-2)18(21)24/h3-4,7,10-11,15H,5-6,8-9,12-13H2,1-2H3
• InChIKey: NPKLUVOINOFCNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-(2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-(2-{4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)pyridin-2-one
• 别名: 3-methoxy-1-(2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.291615
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43657514
• LogD (pH = 7.4): 0.43669695
• Log P: 0.4366985
• 摩尔折射率: 107.6444 cm^3
• 极化性: 35.803455 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 0.81
• LOG S: -2.4
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 5