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

• ChemBase编号: 601613
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-26-19-8-5-13-23(21(19)25)16-20(24)22-14-11-18(12-15-22)10-9-17-6-3-2-4-7-17/h2-8,13,18H,9-12,14-16H2,1H3
• InChIKey: IKGOSLXFYPWHOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.291634
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3852603
• LogD (pH = 7.4): 2.3852603
• Log P: 2.3852603
• 摩尔折射率: 103.3484 cm^3
• 极化性: 39.04381 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.39
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6