2-methoxy-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 663753
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C15H20N4O2S/c1-21-9-14(20)18-5-2-3-12(7-18)15-16-4-6-19(15)8-13-10-22-11-17-13/h4,6,10-12H,2-3,5,7-9H2,1H3
• InChIKey: LYASDQPNMSNDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• Acid pKa: 19.830557
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27949664
• LogD (pH = 7.4): 0.3357304
• Log P: 0.36156046
• 摩尔折射率: 83.9459 cm^3
• 极化性: 32.228954 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.64
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5