3-(5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 535909
• 分子式: C18H18FNOS
• 平均质量: 315.4050232
• 单一同位素质量: 315.10931342
• SMILES: N1(CC(c2ccc(cc2)F)CC1)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C18H18FNOS/c19-17-5-3-15(4-6-17)16-7-8-20(11-16)12-18-10-14(13-22-18)2-1-9-21/h3-6,10,13,16,21H,7-9,11-12H2
• InChIKey: HQDGVJITARGXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.0915
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.2827132
• LogD (pH = 7.4): 1.7574326
• Log P: 3.5812943
• 摩尔折射率: 86.2624 cm^3
• 极化性: 33.188896 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.22
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5