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

• ChemBase编号: 573181
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1nc(cn1CC1CCN(C(=O)CC2CCCCCC2)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)CC1CCCCCC1
• InChI: InChI=1S/C19H32N4O2/c24-12-9-18-15-23(21-20-18)14-17-7-10-22(11-8-17)19(25)13-16-5-3-1-2-4-6-16/h15-17,24H,1-14H2
• InChIKey: CZHNVQXOKOBJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cycloheptyl-1-(4-{[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-cycloheptyl-1-(4-{[4-(2-hydroxyethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethanone
• 别名: 2-(1-{[1-(cycloheptylacetyl)piperidin-4-yl]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): 2.0323336
• LogD (pH = 7.4): 2.0323384
• Log P: 2.0323384
• 摩尔折射率: 109.2301 cm^3
• 极化性: 37.791157 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: 0.92
• LOG S: -2.52
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6