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

• ChemBase编号: 612558
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1cc(n(c1C)c1ccccc1)C)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C22H26N4O/c1-16-14-20(17(2)26(16)19-9-5-4-6-10-19)22(27)25-12-7-8-18(15-25)21-23-11-13-24(21)3/h4-6,9-11,13-14,18H,7-8,12,15H2,1-3H3
• InChIKey: IKBIFKPEFWWHGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6033778
• LogD (pH = 7.4): 3.2549756
• Log P: 3.28576
• 摩尔折射率: 118.916 cm^3
• 极化性: 41.325882 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.9
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3