1-{2-[(4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxamide

• ChemBase编号: 204162
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1CCC(C(=O)N)CC1)C)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CCC(CC2)C(=O)N)c2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H22N2O5/c1-11-7-14(18-12(2)9-17(23)26-15(18)8-11)25-10-16(22)21-5-3-13(4-6-21)19(20)24/h7-9,13H,3-6,10H2,1-2H3,(H2,20,24)
• InChIKey: FXEKRKUZKLMXEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(4,7-dimethyl-2-oxochromen-5-yl)oxy]acetyl}piperidine-4-carboxamide

登记号

• PubChem SID: 164260072
• PubChem CID: 1767976

理论计算性质

• Acid pKa: 15.670199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82306486
• LogD (pH = 7.4): 0.8230652
• Log P: 0.8230652
• 摩尔折射率: 95.2393 cm^3
• 极化性: 36.45254 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