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

• ChemBase编号: 473839
• 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(Cc2scc(C#CCO)c2)CC1)C
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C20H24N2OS/c1-16-6-3-4-8-20(16)22-10-9-21(17(2)13-22)14-19-12-18(15-24-19)7-5-11-23/h3-4,6,8,12,15,17,23H,9-11,13-14H2,1-2H3
• InChIKey: CAFPEFOKPLFBPS-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-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7669086
• LogD (pH = 7.4): 3.527079
• Log P: 4.2022543
• 摩尔折射率: 99.947 cm^3
• 极化性: 38.359463 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