1-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase编号: 432688
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(N1C(CCc2cc(O)ccc2)CCCC1)C(=O)c1cnccc1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C20H22N2O3/c23-18-8-3-5-15(13-18)9-10-17-7-1-2-12-22(17)20(25)19(24)16-6-4-11-21-14-16/h3-6,8,11,13-14,17,23H,1-2,7,9-10,12H2
• InChIKey: RWGBBDIPKTZFAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 2-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxo-1-pyridin-3-ylethanone

理论计算性质

JChem

• Acid pKa: 9.465649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.974056
• LogD (pH = 7.4): 2.9737566
• Log P: 2.9774954
• 摩尔折射率: 95.4761 cm^3
• 极化性: 36.72968 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.85
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5