5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}-2-methoxybenzoic acid

• ChemBase编号: 337329
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCN(C2Cc3c(C2)cccc3)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O3/c1-27-21-7-6-16(12-20(21)22(25)26)15-23-8-10-24(11-9-23)19-13-17-4-2-3-5-18(17)14-19/h2-7,12,19H,8-11,13-15H2,1H3,(H,25,26)
• InChIKey: HGMBPZVWRRICKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}-2-methoxybenzoic acid
• IUPAC传统名: 5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}-2-methoxybenzoic acid
• 别名: 5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.5929708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64084476
• LogD (pH = 7.4): 0.6295857
• Log P: 0.64348626
• 摩尔折射率: 106.7176 cm^3
• 极化性: 40.933174 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.98
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5