1-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

• ChemBase编号: 184498
• 分子式: C18H19NO6
• 平均质量: 345.34656
• 单一同位素质量: 345.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCC(C(=O)O)CC1)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H19NO6/c1-11-8-17(21)25-15-9-13(2-3-14(11)15)24-10-16(20)19-6-4-12(5-7-19)18(22)23/h2-3,8-9,12H,4-7,10H2,1H3,(H,22,23)
• InChIKey: GOPSVCSJGVOSLF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240408
• PubChem CID: 928692

理论计算性质

• Acid pKa: 3.832572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5541566
• LogD (pH = 7.4): -2.1305344
• Log P: 1.1165864
• 摩尔折射率: 88.3759 cm^3
• 极化性: 34.02521 Å^3
• 极化表面积: 93.14 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

• 简要说明: Conformers
• 分类: Rare Derivatives of Natural Compounds