N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 707966
• 分子式: C17H28FN5
• 平均质量: 321.4361232
• 单一同位素质量: 321.23287414
• SMILES: c1(N2CCC(NC[C@H]3NC[C@H](C3)F)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C17H28FN5/c1-2-3-13-9-19-12-22-17(13)23-6-4-15(5-7-23)21-11-16-8-14(18)10-20-16/h9,12,14-16,20-21H,2-8,10-11H2,1H3/t14-,16-/m0/s1
• InChIKey: LAZRDLXIFGNRAW-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.775933
• LogD (pH = 7.4): -0.7577192
• Log P: 1.6431091
• 摩尔折射率: 91.4254 cm^3
• 极化性: 34.819794 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -1.61
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6