(3S,4S)-4-(4-fluorophenyl)-1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]piperidin-3-ol

• ChemBase编号: 640823
• 分子式: C19H18FN3O2S
• 平均质量: 371.4285232
• 单一同位素质量: 371.11037605
• SMILES: N1(C(=O)c2sc(c3ncc[nH]3)cc2)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1ccc(s1)c1ncc[nH]1
• InChI: InChI=1S/C19H18FN3O2S/c20-13-3-1-12(2-4-13)14-7-10-23(11-15(14)24)19(25)17-6-5-16(26-17)18-21-8-9-22-18/h1-6,8-9,14-15,24H,7,10-11H2,(H,21,22)/t14-,15+/m0/s1
• InChIKey: WPHPLQUXQHONFJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 11.750175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1945922
• LogD (pH = 7.4): 2.4978185
• Log P: 2.5040672
• 摩尔折射率: 107.9467 cm^3
• 极化性: 37.315952 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: 2.37
• LOG S: -3.93
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3