(3S,4S)-4-(4-fluorophenyl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 770577
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CCN(C[C@H]1O)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C21H20FN3O2/c22-15-7-5-14(6-8-15)16-9-12-25(13-19(16)26)21(27)18-4-2-1-3-17(18)20-23-10-11-24-20/h1-8,10-11,16,19,26H,9,12-13H2,(H,23,24)/t16-,19+/m0/s1
• InChIKey: NRGISMZHUOGWCH-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 12.351118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.028879
• LogD (pH = 7.4): 2.5755417
• Log P: 2.5944798
• 摩尔折射率: 111.2727 cm^3
• 极化性: 38.590343 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.96
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3