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

• ChemBase编号: 204071
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCC(C(=O)N)CC1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C21H26N2O5/c1-2-3-4-15-11-20(25)28-18-12-16(5-6-17(15)18)27-13-19(24)23-9-7-14(8-10-23)21(22)26/h5-6,11-12,14H,2-4,7-10,13H2,1H3,(H2,22,26)
• InChIKey: NJBWOQIJXUXTPP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259981
• PubChem CID: 1767689

理论计算性质

• Acid pKa: 15.6703005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6433494
• LogD (pH = 7.4): 1.6433498
• Log P: 1.6433498
• 摩尔折射率: 104.0011 cm^3
• 极化性: 40.192684 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