3-(1-methyl-1H-imidazol-2-yl)-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 433000
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: Cc1sc(c(n1)c1ccccc1)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C20H22N4OS/c1-14-22-17(15-7-4-3-5-8-15)18(26-14)20(25)24-11-6-9-16(13-24)19-21-10-12-23(19)2/h3-5,7-8,10,12,16H,6,9,11,13H2,1-2H3
• InChIKey: CWUUNSVAKDULGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-3-(1-methylimidazol-2-yl)piperidine
• 别名: 3-(1-methyl-1H-imidazol-2-yl)-1-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.190096
• LogD (pH = 7.4): 2.8417068
• Log P: 2.8724914
• 摩尔折射率: 103.0616 cm^3
• 极化性: 40.307533 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.7
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3