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

• ChemBase编号: 568542
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c[nH]c(=O)cc1)c1c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H24N2O3/c22-16(13-21-10-4-1-5-11-21)14-24-18-7-3-2-6-17(18)15-8-9-19(23)20-12-15/h2-3,6-9,12,16,22H,1,4-5,10-11,13-14H2,(H,20,23)
• InChIKey: XCGIWMGDOIZHLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.239344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.46544
• LogD (pH = 7.4): 0.21424659
• Log P: 1.6137649
• 摩尔折射率: 95.0091 cm^3
• 极化性: 36.428726 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.58
• LOG S: -3.8
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6