1-(4-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 840426
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: c1(scc(c1)CN1CCN(C2Cc3c(C2)cccc3)CC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N2OS/c1-15(23)20-10-16(14-24-20)13-21-6-8-22(9-7-21)19-11-17-4-2-3-5-18(17)12-19/h2-5,10,14,19H,6-9,11-13H2,1H3
• InChIKey: OTTZIDHRLTVISL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0598226
• LogD (pH = 7.4): 2.7925742
• Log P: 3.3450809
• 摩尔折射率: 100.2909 cm^3
• 极化性: 38.496727 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4