1-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetyl]piperidine-4-carboxamide

• ChemBase编号: 205090
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N1CCC(C(=O)N)CC1)cc3)CCC2
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C20H22N2O5/c21-19(24)12-6-8-22(9-7-12)18(23)11-26-13-4-5-15-14-2-1-3-16(14)20(25)27-17(15)10-13/h4-5,10,12H,1-3,6-9,11H2,(H2,21,24)
• InChIKey: RQYVLDJZDBTSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetyl]piperidine-4-carboxamide

登记号

• PubChem SID: 164261000
• PubChem CID: 1771880

理论计算性质

• Acid pKa: 15.669073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6860367
• LogD (pH = 7.4): 0.68603706
• Log P: 0.68603706
• 摩尔折射率: 97.354 cm^3
• 极化性: 37.640392 Å^3
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 4
• 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