(3S,4S)-4-(4-fluorophenyl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol

• ChemBase编号: 425223
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: n1(ncc(c1)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)c1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H22FN3O/c22-18-8-6-17(7-9-18)20-10-11-24(15-21(20)26)13-16-12-23-25(14-16)19-4-2-1-3-5-19/h1-9,12,14,20-21,26H,10-11,13,15H2/t20-,21+/m0/s1
• InChIKey: HUELTKXDRBJMCY-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.476248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9191722
• LogD (pH = 7.4): 2.6865873
• Log P: 3.4174023
• 摩尔折射率: 101.2489 cm^3
• 极化性: 39.033104 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.89
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4