1-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 207292
• 分子式: C28H29NO6
• 平均质量: 475.53296
• 单一同位素质量: 475.19948765
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)CCCC3
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C28H29NO6/c1-18-23(12-11-21-20-9-5-6-10-22(20)26(31)35-25(18)21)34-17-24(30)29-15-13-28(14-16-29,27(32)33)19-7-3-2-4-8-19/h2-4,7-8,11-12H,5-6,9-10,13-17H2,1H3,(H,32,33)
• InChIKey: AYPVKAAEDGKWFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164263202
• PubChem CID: 1778625

理论计算性质

• Acid pKa: 3.9363058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5700665
• LogD (pH = 7.4): 0.94633174
• Log P: 4.140788
• 摩尔折射率: 129.77 cm^3
• 极化性: 50.109207 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 5
• 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