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

• ChemBase编号: 381841
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: N1(c2c(C)cccc2)CC(N(Cc2sc(C#CCO)cc2)CC1)C
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C20H24N2OS/c1-16-6-3-4-8-20(16)22-12-11-21(17(2)14-22)15-19-10-9-18(24-19)7-5-13-23/h3-4,6,8-10,17,23H,11-15H2,1-2H3
• InChIKey: KYNVWCLWWCWLKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9945431
• LogD (pH = 7.4): 3.7389572
• Log P: 4.334694
• 摩尔折射率: 99.7311 cm^3
• 极化性: 38.369797 Å^3
• 极化表面积: 26.71 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: 2.79
• LOG S: -3.06
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5