2-{3-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyloxy]propyl]phenoxy}acetic acid

• ChemBase编号: 1497
• 分子式: C38H47NO11
• 平均质量: 693.77988
• 单一同位素质量: 693.31491133
• SMILES: CC[C@H](C(=O)N1CCCC[C@@H]1C(=O)O[C@@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1
• Canonical SMILES: CC[C@H](C(=O)N1CCCC[C@@H]1C(=O)O[C@H](c1cccc(c1)OCC(=O)O)CCc1ccc(c(c1)OC)OC)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29+,30-/m0/s1
• InChIKey: XCCRAOPQCACRFC-JBOQNHBVSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyloxy]propyl]phenoxy}acetic acid
• IUPAC传统名: 3-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyloxy]propyl]phenoxyacetic acid
• 别名: {3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid

登记号

• PubChem SID: 46506401; 160964956
• PubChem CID: 46936201

理论计算性质

JChem

• Acid pKa: 3.4412668
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): 3.6509902
• LogD (pH = 7.4): 2.3069468
• Log P: 5.699057
• 摩尔折射率: 184.0129 cm^3
• 极化性: 72.215576 Å^3
• 极化表面积: 139.29 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.32
• LOG S: -5.87
• 溶解度: 9.40e-04 g/l

详细说明

DrugBank - DB01723

Drug information: experimental