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

• ChemBase编号: 448277
• 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)ncoc1C
• Canonical SMILES: Cc1ocnc1C(=O)N1CCCC(C1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C17H19N5O2S/c1-12-15(19-10-24-12)17(23)22-5-2-3-13(7-22)16-18-4-6-21(16)8-14-9-25-11-20-14/h4,6,9-11,13H,2-3,5,7-8H2,1H3
• InChIKey: TWGPPAWFDGAGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3-oxazole-4-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(5-methyl-1,3-oxazole-4-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(5-methyl-1,3-oxazol-4-yl)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): 0.27610448
• LogD (pH = 7.4): 0.89132965
• Log P: 0.9171595
• 摩尔折射率: 93.6501 cm^3
• 极化性: 35.0208 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: -1.01
• LOG S: -2.25
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4