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

• ChemBase编号: 827692
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCC2CCCC2)CC1)C(O)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(O)(C)C)CCC1CCCC1
• InChI: InChI=1S/C18H30N4O2/c1-18(2,24)16-13-22(20-19-16)15-9-11-21(12-10-15)17(23)8-7-14-5-3-4-6-14/h13-15,24H,3-12H2,1-2H3
• InChIKey: GLFYCEOPSDIWRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}propan-1-one
• 别名: 2-{1-[1-(3-cyclopentylpropanoyl)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): 1.8916852
• LogD (pH = 7.4): 1.8916862
• Log P: 1.8916864
• 摩尔折射率: 104.3189 cm^3
• 极化性: 36.103504 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: 0.42
• LOG S: -2.0
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5