4-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 443997
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(cc(=O)[nH]cc1)c1cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1cc[nH]c(=O)c1
• InChI: InChI=1S/C18H22N2O2/c21-17-10-13(4-5-16-3-1-2-7-19-16)9-15(11-17)14-6-8-20-18(22)12-14/h6,8-12,16,19,21H,1-5,7H2,(H,20,22)
• InChIKey: GYTHNPCLFHDPCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-1H-pyridin-2-one
• 别名: 4-[3-hydroxy-5-(2-piperidin-2-ylethyl)phenyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.3300705
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7924813
• LogD (pH = 7.4): -0.16349906
• Log P: 1.4402903
• 摩尔折射率: 88.8194 cm^3
• 极化性: 33.819992 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