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

• ChemBase编号: 755666
• 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)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H24N4O/c1-23-15-12-22-20(23)17-10-13-25(14-11-17)21(26)19-9-8-18(24(19)2)16-6-4-3-5-7-16/h3-9,12,15,17H,10-11,13-14H2,1-2H3
• InChIKey: UHOBSQMXEOKQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(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)-4-(1-methylimidazol-2-yl)piperidine
• 别名: 4-(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): 1.8641088
• LogD (pH = 7.4): 2.5273654
• Log P: 2.559999
• 摩尔折射率: 103.5649 cm^3
• 极化性: 40.236584 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: 1.11
• LOG S: -2.69
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3