1-[1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 433838
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cc(O)n2c(n1)nc(n2)C)CCc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-15-22-21-23-18(12-20(28)26(21)24-15)14-25-11-5-8-17(13-25)19(27)10-9-16-6-3-2-4-7-16/h2-4,6-7,12,17,28H,5,8-11,13-14H2,1H3
• InChIKey: UIIDXHUESPGNOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-{1-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 7.5998735
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.671729
• LogD (pH = 7.4): 3.316752
• Log P: 3.3828523
• 摩尔折射率: 118.5859 cm^3
• 极化性: 40.925602 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.25
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 6