ethyl 2-[1-(3-hydroxypyridine-2-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 726443
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: C(=O)(N1C(CC(=O)OCC)CCCC1)c1ncccc1O
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1ncccc1O
• InChI: InChI=1S/C15H20N2O4/c1-2-21-13(19)10-11-6-3-4-9-17(11)15(20)14-12(18)7-5-8-16-14/h5,7-8,11,18H,2-4,6,9-10H2,1H3
• InChIKey: DQTHHYXWYUDILH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(3-hydroxypyridine-2-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(3-hydroxypyridine-2-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(3-hydroxy-2-pyridinyl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 7.519872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9095982
• LogD (pH = 7.4): 1.6757255
• Log P: 1.9136821
• 摩尔折射率: 76.4957 cm^3
• 极化性: 29.542717 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.7
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5