3-(1-ethyl-1H-imidazol-2-yl)-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 656684
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-3-25-15-13-23-21(25)18-10-7-14-26(16-18)22(27)20-12-11-19(24(20)2)17-8-5-4-6-9-17/h4-6,8-9,11-13,15,18H,3,7,10,14,16H2,1-2H3
• InChIKey: LLSREEAJTWGKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-(1-methyl-5-phenylpyrrole-2-carbonyl)piperidine
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4038956
• LogD (pH = 7.4): 3.043663
• Log P: 3.0727143
• 摩尔折射率: 108.1595 cm^3
• 极化性: 42.081486 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.29
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4