(3S,4S)-4-(4-fluorophenyl)-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 512148
• 分子式: C21H24FNO2S
• 平均质量: 373.4841632
• 单一同位素质量: 373.15117823
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C21H24FNO2S/c1-21(2,25)11-9-17-7-8-18(26-17)13-23-12-10-19(20(24)14-23)15-3-5-16(22)6-4-15/h3-8,19-20,24-25H,10,12-14H2,1-2H3/t19-,20+/m0/s1
• InChIKey: OWROGYRXWBLERQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.589089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0404001
• LogD (pH = 7.4): 2.8105977
• Log P: 3.7805505
• 摩尔折射率: 101.066 cm^3
• 极化性: 39.34902 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.29
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5