(3S,4S)-4-(4-fluorophenyl)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]piperidin-3-ol

• ChemBase编号: 825329
• 分子式: C21H22FNO4
• 平均质量: 371.4020832
• 单一同位素质量: 371.15328641
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)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(o1)C#CC(O)(C)C
• InChI: InChI=1S/C21H22FNO4/c1-21(2,26)11-9-16-7-8-19(27-16)20(25)23-12-10-17(18(24)13-23)14-3-5-15(22)6-4-14/h3-8,17-18,24,26H,10,12-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: RBNNDEVQCCTYNQ-ZWKOTPCHSA-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)furan-2-carbonyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.531057
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0720732
• LogD (pH = 7.4): 2.072073
• Log P: 2.0720732
• 摩尔折射率: 96.9895 cm^3
• 极化性: 37.16695 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.14
• LOG S: -2.88
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4