2-cycloheptyl-1-(4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 464545
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1nc(cn1CC1CCN(C(=O)CC2CCCCCC2)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)CC1CCCCCC1
• InChI: InChI=1S/C18H30N4O2/c23-14-17-13-22(20-19-17)12-16-7-9-21(10-8-16)18(24)11-15-5-3-1-2-4-6-15/h13,15-16,23H,1-12,14H2
• InChIKey: FMUHHDZRZKAMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cycloheptyl-1-(4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-cycloheptyl-1-(4-{[4-(hydroxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethanone
• 别名: (1-{[1-(cycloheptylacetyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.795324
• LogD (pH = 7.4): 1.7953255
• Log P: 1.7953258
• 摩尔折射率: 104.5307 cm^3
• 极化性: 36.02582 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 0.92
• LOG S: -2.42
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5