(3S,5S)-5-(morpholine-4-carbonyl)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid

• ChemBase编号: 419703
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: N1(C(=O)c2ccc(cc2)CCC)C[C@@H](C(=O)N2CCOCC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N1C[C@H](C[C@@H](C1)C(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C21H28N2O5/c1-2-3-15-4-6-16(7-5-15)19(24)23-13-17(12-18(14-23)21(26)27)20(25)22-8-10-28-11-9-22/h4-7,17-18H,2-3,8-14H2,1H3,(H,26,27)/t17-,18-/m0/s1
• InChIKey: AVZWUSLIBAOABQ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-(morpholine-4-carbonyl)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-5-(morpholine-4-carbonyl)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-5-(4-morpholinylcarbonyl)-1-(4-propylbenzoyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0503964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24220341
• LogD (pH = 7.4): -1.4260851
• Log P: 1.703376
• 摩尔折射率: 104.1769 cm^3
• 极化性: 39.874687 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.13
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5