1-{4-[4-(1-hydroxycyclopentyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 675403
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(nnn(c1)C1CCN(C(=O)C(C)(C)C)CC1)C1(O)CCCC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCC(CC1)n1nnc(c1)C1(O)CCCC1
• InChI: InChI=1S/C17H28N4O2/c1-16(2,3)15(22)20-10-6-13(7-11-20)21-12-14(18-19-21)17(23)8-4-5-9-17/h12-13,23H,4-11H2,1-3H3
• InChIKey: DCNDRFBJOJBHSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(1-hydroxycyclopentyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{4-[4-(1-hydroxycyclopentyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• 别名: 1-{1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 13.222211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9704365
• LogD (pH = 7.4): 1.9704374
• Log P: 1.970438
• 摩尔折射率: 99.4898 cm^3
• 极化性: 34.26673 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.67
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3