ethyl 1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 554977
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C26H34N2O4/c1-5-32-25(31)26(13-9-12-21-10-7-6-8-11-21)14-16-28(17-15-26)24(30)22-18(2)23(20(4)29)27-19(22)3/h6-8,10-11,27H,5,9,12-17H2,1-4H3
• InChIKey: DGPQNRMINRBMQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.471265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1410904
• LogD (pH = 7.4): 4.1410875
• Log P: 4.141091
• 摩尔折射率: 126.4584 cm^3
• 极化性: 47.955006 Å^3
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -6.96
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 7