1-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 200737
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)O)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C25H25NO6/c1-15-18-8-9-20(27)16(2)22(18)32-23(29)19(15)14-21(28)26-12-10-25(11-13-26,24(30)31)17-6-4-3-5-7-17/h3-9,27H,10-14H2,1-2H3,(H,30,31)
• InChIKey: BSISNVIAHSCOHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164256647
• PubChem CID: 5871413

理论计算性质

• Acid pKa: 3.92493
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.633333
• LogD (pH = 7.4): -0.046470188
• Log P: 3.215826
• 摩尔折射率: 118.0697 cm^3
• 极化性: 45.250603 Å^3
• 极化表面积: 104.14 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

• 分类: Derivatives & analogs of Natural Compounds