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

• ChemBase编号: 634459
• 分子式: C23H29FN2O2S
• 平均质量: 416.5519632
• 单一同位素质量: 416.1933774
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2sc(C#CC(O)(C)C)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C23H29FN2O2S/c1-23(2,28)11-9-20-7-8-21(29-20)17-25-12-13-26(19(16-25)10-14-27)15-18-5-3-4-6-22(18)24/h3-8,19,27-28H,10,12-17H2,1-2H3
• InChIKey: KAQWVXVWQTYQST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.647096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.346474
• LogD (pH = 7.4): 3.0457401
• Log P: 3.5075288
• 摩尔折射率: 114.4865 cm^3
• 极化性: 44.62908 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -3.08
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8