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

• ChemBase编号: 574520
• 分子式: C21H25FN2OS
• 平均质量: 372.4994032
• 单一同位素质量: 372.16716265
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C21H25FN2OS/c1-21(2,25)9-8-19-6-7-20(26-19)16-24-12-10-23(11-13-24)15-17-4-3-5-18(22)14-17/h3-7,14,25H,10-13,15-16H2,1-2H3
• InChIKey: DVKYOPYLUFQDRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9658
• LogD (pH = 7.4): 3.6491194
• Log P: 4.0779037
• 摩尔折射率: 103.6586 cm^3
• 极化性: 40.319736 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.88
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6