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

• ChemBase编号: 661240
• 分子式: C21H25FN2OS
• 平均质量: 372.4994032
• 单一同位素质量: 372.16716265
• SMILES: s1c(ccc1C#CCO)CN(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: OCC#Cc1ccc(s1)CN(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H25FN2OS/c1-23(16-20-11-10-19(26-20)8-5-13-25)18-7-4-12-24(15-18)14-17-6-2-3-9-21(17)22/h2-3,6,9-11,18,25H,4,7,12-16H2,1H3
• InChIKey: KNJXQQJUCIYOLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7628819
• LogD (pH = 7.4): 2.3960445
• Log P: 4.017842
• 摩尔折射率: 103.7818 cm^3
• 极化性: 40.319603 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 3.33
• LOG S: -3.32
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7