3-(5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 585645
• 分子式: C21H24N2OS
• 平均质量: 352.49306
• 单一同位素质量: 352.1609344
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2scc(C#CCO)c2)CC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2OS/c24-11-3-4-17-12-21(25-16-17)15-22-7-9-23(10-8-22)20-13-18-5-1-2-6-19(18)14-20/h1-2,5-6,12,16,20,24H,7-11,13-15H2
• InChIKey: MXTAMPIPWYHHOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0914955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.699699
• LogD (pH = 7.4): 2.465043
• Log P: 3.4939277
• 摩尔折射率: 102.3359 cm^3
• 极化性: 39.781143 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.13
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5