1-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 204202
• 分子式: C32H35NO6
• 平均质量: 529.6234
• 单一同位素质量: 529.24643785
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C32H35NO6/c1-19-22(29(35)39-28-20(2)27-24(17-23(19)28)25(18-38-27)31(3,4)5)11-12-26(34)33-15-13-32(14-16-33,30(36)37)21-9-7-6-8-10-21/h6-10,17-18H,11-16H2,1-5H3,(H,36,37)
• InChIKey: NQWBGPNIBTZDOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164260112
• PubChem CID: 1768105

理论计算性质

• Acid pKa: 4.295644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.439486
• LogD (pH = 7.4): 2.7019558
• Log P: 5.66814
• 摩尔折射率: 148.1968 cm^3
• 极化性: 58.12237 Å^3
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds