6-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 769412
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)c1[nH]c(=O)ccc1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C19H22N2O3/c22-16-11-8-14(9-12-16)7-10-15-4-1-2-13-21(15)19(24)17-5-3-6-18(23)20-17/h3,5-6,8-9,11-12,15,22H,1-2,4,7,10,13H2,(H,20,23)
• InChIKey: GGMFHVYGJRWFET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 6-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.234498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3490915
• LogD (pH = 7.4): 2.3431904
• Log P: 2.3491688
• 摩尔折射率: 94.7279 cm^3
• 极化性: 35.34956 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.38
• LOG S: -2.18
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4