2-cyclohexyl-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 661670
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(C2CN(C(=O)CC3CCCCC3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CC1CCCCC1
• InChI: InChI=1S/C19H31N3O2/c1-24-13-12-21-11-9-20-19(21)17-8-5-10-22(15-17)18(23)14-16-6-3-2-4-7-16/h9,11,16-17H,2-8,10,12-15H2,1H3
• InChIKey: QLPQQCNLXACMRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclohexyl-1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-(cyclohexylacetyl)-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6674671
• LogD (pH = 7.4): 2.2982514
• Log P: 2.3260725
• 摩尔折射率: 95.0145 cm^3
• 极化性: 36.96968 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.78
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6