2-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}benzoic acid

• ChemBase编号: 705056
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O2/c24-21(25)20-8-4-3-7-18(20)15-22-9-11-23(12-10-22)19-13-16-5-1-2-6-17(16)14-19/h1-8,19H,9-15H2,(H,24,25)
• InChIKey: TZVNAACEDCLZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}benzoic acid
• 别名: 2-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7117105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79725224
• LogD (pH = 7.4): 0.7897387
• Log P: 0.80103385
• 摩尔折射率: 100.2544 cm^3
• 极化性: 38.422413 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.1
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4