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

• ChemBase编号: 734030
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(nnn(c1)C1CCN(C(=O)C(CC)CC)CC1)C(O)(C)C
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C)CC
• InChI: InChI=1S/C16H28N4O2/c1-5-12(6-2)15(21)19-9-7-13(8-10-19)20-11-14(17-18-20)16(3,4)22/h11-13,22H,5-10H2,1-4H3
• InChIKey: MRRJYMZRSKQMHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-ethyl-1-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}butan-1-one
• 别名: 2-{1-[1-(2-ethylbutanoyl)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): 1.7222407
• LogD (pH = 7.4): 1.722242
• Log P: 1.7222422
• 摩尔折射率: 96.945 cm^3
• 极化性: 33.15145 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: -0.31
• LOG S: -2.5
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5