ethyl 2-(1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-2-yl)acetate

• ChemBase编号: 651649
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(cc(o1)CN1C(CC(=O)OCC)CCCC1)c1ncccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C18H23N3O3/c1-2-23-18(22)11-14-7-4-6-10-21(14)13-15-12-17(20-24-15)16-8-3-5-9-19-16/h3,5,8-9,12,14H,2,4,6-7,10-11,13H2,1H3
• InChIKey: AYPAOCOXZGFHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-2-yl)acetate
• 别名: ethyl (1-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-2-piperidinyl)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.04435134
• LogD (pH = 7.4): 1.7282956
• Log P: 2.528274
• 摩尔折射率: 90.2694 cm^3
• 极化性: 36.34872 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.71
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7