1-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxamide

• ChemBase编号: 204105
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)N1CCC(C(=O)N)CC1)C)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CCC(CC2)C(=O)N)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C20H24N2O5/c1-11-8-15(18-12(2)13(3)20(25)27-16(18)9-11)26-10-17(23)22-6-4-14(5-7-22)19(21)24/h8-9,14H,4-7,10H2,1-3H3,(H2,21,24)
• InChIKey: SQKIASKKQDTHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetyl}piperidine-4-carboxamide

登记号

• PubChem SID: 164260015
• PubChem CID: 1767788

理论计算性质

• Acid pKa: 15.668975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2186153
• LogD (pH = 7.4): 1.2186157
• Log P: 1.2186157
• 摩尔折射率: 99.5964 cm^3
• 极化性: 38.28547 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