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

• ChemBase编号: 530032
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)CN1CCCC1
• InChI: InChI=1S/C18H25N5OS/c24-17(12-21-6-1-2-7-21)22-8-3-4-15(10-22)18-19-5-9-23(18)11-16-13-25-14-20-16/h5,9,13-15H,1-4,6-8,10-12H2
• InChIKey: JZFRGWSILJXYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(pyrrolidin-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-(1-pyrrolidinylacetyl)-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): -2.2439904
• LogD (pH = 7.4): 0.13148607
• Log P: 0.83297795
• 摩尔折射率: 98.4625 cm^3
• 极化性: 37.819695 Å^3
• 极化表面积: 54.26 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: 0.6
• LOG S: -2.33
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5