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

• ChemBase编号: 783766
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(nnn(c1)CC1CCN(C(=O)CC2CCCCCC2)CC1)C(O)C
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C(O)C)CC1CCCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-15(24)18-14-23(21-20-18)13-17-8-10-22(11-9-17)19(25)12-16-6-4-2-3-5-7-16/h14-17,24H,2-13H2,1H3
• InChIKey: WBNMMENFOAZYCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.818934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3640883
• LogD (pH = 7.4): 2.3640897
• Log P: 2.36409
• 摩尔折射率: 109.0246 cm^3
• 极化性: 37.862892 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: 1.23
• LOG S: -2.79
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5