2-(4-{[2-(cyclohex-3-en-1-yl)-1H-imidazol-1-yl]methyl}piperidin-1-yl)ethan-1-ol

• ChemBase编号: 555289
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: n1(c(ncc1)C1CC=CCC1)CC1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)Cn1ccnc1C1CCC=CC1
• InChI: InChI=1S/C17H27N3O/c21-13-12-19-9-6-15(7-10-19)14-20-11-8-18-17(20)16-4-2-1-3-5-16/h1-2,8,11,15-16,21H,3-7,9-10,12-14H2
• InChIKey: TYDKNFLJXWBOHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(cyclohex-3-en-1-yl)-1H-imidazol-1-yl]methyl}piperidin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(cyclohex-3-en-1-yl)imidazol-1-yl]methyl}piperidin-1-yl)ethanol
• 别名: 2-{4-[(2-cyclohex-3-en-1-yl-1H-imidazol-1-yl)methyl]piperidin-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2719646
• LogD (pH = 7.4): 0.030988501
• Log P: 1.750402
• 摩尔折射率: 87.2304 cm^3
• 极化性: 33.21308 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.2
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5