1-{2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxamide

• ChemBase编号: 204175
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCC(C(=O)N)CC1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C19H22N2O5/c1-2-12-9-18(23)26-16-10-14(3-4-15(12)16)25-11-17(22)21-7-5-13(6-8-21)19(20)24/h3-4,9-10,13H,2,5-8,11H2,1H3,(H2,20,24)
• InChIKey: SFNXOCWFIWUYKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(4-ethyl-2-oxochromen-7-yl)oxy]acetyl}piperidine-4-carboxamide

登记号

• PubChem SID: 164260085
• PubChem CID: 1768027

理论计算性质

• Acid pKa: 15.670351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75421214
• LogD (pH = 7.4): 0.7542125
• Log P: 0.7542125
• 摩尔折射率: 94.7991 cm^3
• 极化性: 36.52471 Å^3
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds