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

• ChemBase编号: 390270
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCC(CC1)c1nccn1C)C
• InChI: InChI=1S/C15H20N4OS/c1-10-13(21-11(2)17-10)15(20)19-7-4-12(5-8-19)14-16-6-9-18(14)3/h6,9,12H,4-5,7-8H2,1-3H3
• InChIKey: FHQJMYUKPAYALL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.118898556
• LogD (pH = 7.4): 0.7822437
• Log P: 0.8148783
• 摩尔折射率: 83.0429 cm^3
• 极化性: 31.157442 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.08
• LOG S: -2.66
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2