1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]piperidin-2-one

• ChemBase编号: 725232
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: c12n(ncc1CNCC1(C(=O)N(Cc3ccc(F)cc3)CCC1)O)cccn2
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCc1cnn2c1nccc2
• InChI: InChI=1S/C20H22FN5O2/c21-17-5-3-15(4-6-17)13-25-9-1-7-20(28,19(25)27)14-22-11-16-12-24-26-10-2-8-23-18(16)26/h2-6,8,10,12,22,28H,1,7,9,11,13-14H2
• InChIKey: AJAJJBWDXGXEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-{[(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.335016
• LogD (pH = 7.4): 0.39821368
• Log P: 1.200499
• 摩尔折射率: 113.0941 cm^3
• 极化性: 39.02727 Å^3
• 极化表面积: 82.76 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: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.4
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 6