ethyl 2-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}acetate

• ChemBase编号: 863305
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(n(cnc1)C1CCCCC1)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C19H31N3O2/c1-2-24-19(23)12-17-10-6-7-11-21(17)14-18-13-20-15-22(18)16-8-4-3-5-9-16/h13,15-17H,2-12,14H2,1H3
• InChIKey: OTKAOINAZXBSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[(3-cyclohexylimidazol-4-yl)methyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6494209
• LogD (pH = 7.4): 2.249168
• Log P: 2.8669515
• 摩尔折射率: 95.4578 cm^3
• 极化性: 37.356556 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.04
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7