1-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 200683
• 分子式: C28H27NO6
• 平均质量: 473.51708
• 单一同位素质量: 473.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C28H27NO6/c1-17-16-34-23-15-24-22(14-21(17)23)18(2)20(26(31)35-24)8-9-25(30)29-12-10-28(11-13-29,27(32)33)19-6-4-3-5-7-19/h3-7,14-16H,8-13H2,1-2H3,(H,32,33)
• InChIKey: MWDKDUWPVNYIDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164256593
• PubChem CID: 1758602

理论计算性质

• Acid pKa: 4.295644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.89443
• LogD (pH = 7.4): 1.1568995
• Log P: 4.1230836
• 摩尔折射率: 129.5309 cm^3
• 极化性: 50.836132 Å^3
• 极化表面积: 97.05 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