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

• ChemBase编号: 427659
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H22N4OS/c1-10(2)15-19-11(3)13(22-15)16(21)20-8-4-5-12(9-20)14-17-6-7-18-14/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,17,18)
• InChIKey: NUSQKAISUXTGOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2345575
• LogD (pH = 7.4): 1.947905
• Log P: 1.9906318
• 摩尔折射率: 87.1936 cm^3
• 极化性: 33.069893 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.61
• LOG S: -2.04
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3