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

• ChemBase编号: 827749
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(nnn(c1)C1CCN(C(=O)CC2CCCCCC2)CC1)C(O)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(O)(C)C)CC1CCCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-19(2,25)17-14-23(21-20-17)16-9-11-22(12-10-16)18(24)13-15-7-5-3-4-6-8-15/h14-16,25H,3-13H2,1-2H3
• InChIKey: WCXDQUGKHMDNMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.691056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3362536
• LogD (pH = 7.4): 2.3362548
• Log P: 2.336255
• 摩尔折射率: 108.9199 cm^3
• 极化性: 37.9411 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.6
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4