1-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxamide

• ChemBase编号: 204895
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C22H28N2O5/c1-3-4-5-16-12-20(26)29-21-14(2)18(7-6-17(16)21)28-13-19(25)24-10-8-15(9-11-24)22(23)27/h6-7,12,15H,3-5,8-11,13H2,1-2H3,(H2,23,27)
• InChIKey: BWBSGDPCKLJCTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]acetyl}piperidine-4-carboxamide

登记号

• PubChem SID: 164260805
• PubChem CID: 1771275

理论计算性质

• Acid pKa: 15.686566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.156771
• LogD (pH = 7.4): 2.1567712
• Log P: 2.1567712
• 摩尔折射率: 109.0423 cm^3
• 极化性: 41.954987 Å^3
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 7
• 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