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

• ChemBase编号: 349975
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1CC(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)C(=O)c1scc(n1)C(C)C
• InChI: InChI=1S/C15H21N5OS/c1-9(2)12-8-22-14(17-12)15(21)20-6-4-5-11(7-20)13-16-10(3)18-19-13/h8-9,11H,4-7H2,1-3H3,(H,16,18,19)
• InChIKey: IJSDZYHUYMJBSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.075895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3351114
• LogD (pH = 7.4): 2.3265188
• Log P: 2.3353271
• 摩尔折射率: 86.9771 cm^3
• 极化性: 32.218098 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.47
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3