(3S,4S)-4-(4-fluorophenyl)-1-{[4-(pyrimidin-5-yl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 566696
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: N1(C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)Cc1ccc(c2cncnc2)cc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1ccc(cc1)c1cncnc1
• InChI: InChI=1S/C22H22FN3O/c23-20-7-5-18(6-8-20)21-9-10-26(14-22(21)27)13-16-1-3-17(4-2-16)19-11-24-15-25-12-19/h1-8,11-12,15,21-22,27H,9-10,13-14H2/t21-,22+/m0/s1
• InChIKey: VYUOVTJWWCGAAU-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-{[4-(pyrimidin-5-yl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-{[4-(pyrimidin-5-yl)phenyl]methyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-(4-pyrimidin-5-ylbenzyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.47627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.063152365
• LogD (pH = 7.4): 1.593781
• Log P: 3.0552988
• 摩尔折射率: 104.6877 cm^3
• 极化性: 41.1266 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.45
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4