2-(cyclohex-1-en-1-yl)-1-(4-{[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 788922
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1nc(cn1CC1CCN(C(=O)CC2=CCCCC2)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C18H28N4O2/c23-11-8-17-14-22(20-19-17)13-16-6-9-21(10-7-16)18(24)12-15-4-2-1-3-5-15/h4,14,16,23H,1-3,5-13H2
• InChIKey: FIWMNSDXYLMYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-(4-{[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-(4-{[4-(2-hydroxyethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethanone
• 别名: 2-(1-{[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.524856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1821858
• LogD (pH = 7.4): 1.1821903
• Log P: 1.1821903
• 摩尔折射率: 105.4791 cm^3
• 极化性: 35.709293 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.0
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6