1-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetyl]piperidine-4-carboxamide

• ChemBase编号: 206152
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1CCC(C(=O)N)CC1)CCC3
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H24N2O5/c1-12-17(27-11-18(24)23-9-7-13(8-10-23)20(22)25)6-5-15-14-3-2-4-16(14)21(26)28-19(12)15/h5-6,13H,2-4,7-11H2,1H3,(H2,22,25)
• InChIKey: ATSPLIJCJXNINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetyl]piperidine-4-carboxamide

登记号

• PubChem SID: 164262062
• PubChem CID: 1806956

理论计算性质

• Acid pKa: 15.685334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1994581
• LogD (pH = 7.4): 1.1994585
• Log P: 1.1994585
• 摩尔折射率: 102.3952 cm^3
• 极化性: 39.401085 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