1-[2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 216231
• 分子式: C25H31NO7
• 平均质量: 457.51614
• 单一同位素质量: 457.21005234
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N1CCC(CC1)C(=O)O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C25H31NO7/c1-4-5-16-12-21(28)32-23-17-6-9-25(2,3)33-18(17)13-19(22(16)23)31-14-20(27)26-10-7-15(8-11-26)24(29)30/h12-13,15H,4-11,14H2,1-3H3,(H,29,30)
• InChIKey: SRHPHPOXNFDHHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-({8,8-dimethyl-2-oxo-4-propyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidine-4-carboxylic acid

登记号

• PubChem SID: 164272141
• PubChem CID: 16406650

理论计算性质

• Acid pKa: 3.7850373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.313013
• LogD (pH = 7.4): -0.23952875
• Log P: 3.0296614
• 摩尔折射率: 121.0087 cm^3
• 极化性: 46.768124 Å^3
• 极化表面积: 102.37 Å^2
• 可自由旋转的化学键: 6
• 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