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

• ChemBase编号: 676854
• 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(CC1)CCn1nccc1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C18H24N4O3/c1-25-16-4-2-9-21(18(16)24)14-17(23)20-11-5-15(6-12-20)7-13-22-10-3-8-19-22/h2-4,8-10,15H,5-7,11-14H2,1H3
• InChIKey: PQVYNMKEIKTCQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.291632
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28975594
• LogD (pH = 7.4): 0.28989035
• Log P: 0.28989205
• 摩尔折射率: 107.2812 cm^3
• 极化性: 35.8789 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 0.54
• LOG S: -2.17
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6