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

• ChemBase编号: 731741
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2c(OCC(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O3/c25-22(26)16-27-21-8-4-3-7-19(21)15-23-9-11-24(12-10-23)20-13-17-5-1-2-6-18(17)14-20/h1-8,20H,9-16H2,(H,25,26)
• InChIKey: OWRMRHVVJYHVBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5722048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46124437
• LogD (pH = 7.4): 0.44553798
• Log P: 0.46362165
• 摩尔折射率: 105.546 cm^3
• 极化性: 40.960514 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.92
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6