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

• ChemBase编号: 454155
• 分子式: C22H27FN2OS
• 平均质量: 386.5259832
• 单一同位素质量: 386.18281271
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CNC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NCc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C22H27FN2OS/c1-22(2,26)12-11-19-9-10-20(27-19)14-24-18-7-5-13-25(16-18)15-17-6-3-4-8-21(17)23/h3-4,6,8-10,18,24,26H,5,7,13-16H2,1-2H3
• InChIKey: RFTUXUNMJWUANA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• 别名: 4-[5-({[1-(2-fluorobenzyl)-3-piperidinyl]amino}methyl)-2-thienyl]-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1135217
• LogD (pH = 7.4): 2.7419088
• Log P: 4.3319454
• 摩尔折射率: 107.5441 cm^3
• 极化性: 42.160076 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.78
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7