3-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 708395
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(c2cc(cc(c2)CCC2NCCCC2)O)c(=O)[nH]ccc1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccc[nH]c1=O
• InChI: InChI=1S/C18H22N2O2/c21-16-11-13(6-7-15-4-1-2-8-19-15)10-14(12-16)17-5-3-9-20-18(17)22/h3,5,9-12,15,19,21H,1-2,4,6-8H2,(H,20,22)
• InChIKey: JCXIKLNGTNQUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-1H-pyridin-2-one
• 别名: 3-[3-hydroxy-5-(2-piperidin-2-ylethyl)phenyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.215785
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6378665
• LogD (pH = 7.4): 0.030210763
• Log P: 1.5392252
• 摩尔折射率: 88.8945 cm^3
• 极化性: 33.81584 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 2.51
• LOG S: -2.94
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4