1-(5-methyl-1,2-oxazole-3-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 537212
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H19N5O2S/c1-12-7-15(20-24-12)17(23)22-5-2-3-13(8-22)16-18-4-6-21(16)9-14-10-25-11-19-14/h4,6-7,10-11,13H,2-3,5,8-9H2,1H3
• InChIKey: RVXPFMKIIQSTGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6987585
• LogD (pH = 7.4): 1.3139837
• Log P: 1.3398135
• 摩尔折射率: 94.3827 cm^3
• 极化性: 35.023674 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.05
• LOG S: -2.22
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4