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

• ChemBase编号: 790435
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C21H24N4O/c1-23-14-12-22-20(23)17-9-6-13-25(15-17)21(26)19-11-10-18(24(19)2)16-7-4-3-5-8-16/h3-5,7-8,10-12,14,17H,6,9,13,15H2,1-2H3
• InChIKey: FCJHMXRUWCIJOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 1-(1-methyl-5-phenylpyrrole-2-carbonyl)-3-(1-methylimidazol-2-yl)piperidine
• 别名: 3-(1-methyl-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): 2.0335245
• LogD (pH = 7.4): 2.685122
• Log P: 2.7159064
• 摩尔折射率: 103.4109 cm^3
• 极化性: 40.23649 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: 1.16
• LOG S: -2.73
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3