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

• ChemBase编号: 671349
• 分子式: C19H20FNO2S
• 平均质量: 345.4310032
• 单一同位素质量: 345.11987811
• SMILES: N1(C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FNO2S/c20-16-5-3-15(4-6-16)18-7-8-21(12-19(18)23)11-17-10-14(13-24-17)2-1-9-22/h3-6,10,13,18-19,22-23H,7-9,11-12H2/t18-,19+/m0/s1
• InChIKey: MOIMGVPIPIIXDV-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.941547
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12224915
• LogD (pH = 7.4): 1.8820297
• Log P: 2.9509594
• 摩尔折射率: 92.2249 cm^3
• 极化性: 35.66593 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: 2.07
• LOG S: -2.48
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5