4-(1-ethyl-1H-imidazol-2-yl)-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 647333
• 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)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-3-25-16-13-23-21(25)18-11-14-26(15-12-18)22(27)20-10-9-19(24(20)2)17-7-5-4-6-8-17/h4-10,13,16,18H,3,11-12,14-15H2,1-2H3
• InChIKey: HRYRFTBUJXPPAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-1-(1-methyl-5-phenylpyrrole-2-carbonyl)piperidine
• 别名: 4-(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): 2.2343006
• LogD (pH = 7.4): 2.886006
• Log P: 2.916807
• 摩尔折射率: 108.3135 cm^3
• 极化性: 42.08158 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: 1.64
• LOG S: -3.24
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4