2-[4-(4-acetylphenyl)piperazin-1-yl]-2-(2,3-dihydro-1-benzofuran-7-yl)acetic acid

• ChemBase编号: 833023
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(C(N2CCN(c3ccc(C(=O)C)cc3)CC2)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: OC(=O)C(c1cccc2c1OCC2)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H24N2O4/c1-15(25)16-5-7-18(8-6-16)23-10-12-24(13-11-23)20(22(26)27)19-4-2-3-17-9-14-28-21(17)19/h2-8,20H,9-14H2,1H3,(H,26,27)
• InChIKey: NGHPUMOMNHCRJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-acetylphenyl)piperazin-1-yl]-2-(2,3-dihydro-1-benzofuran-7-yl)acetic acid
• IUPAC传统名: [4-(4-acetylphenyl)piperazin-1-yl](2,3-dihydro-1-benzofuran-7-yl)acetic acid
• 别名: [4-(4-acetylphenyl)piperazin-1-yl](2,3-dihydro-1-benzofuran-7-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2917411
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11581615
• LogD (pH = 7.4): -0.122940734
• Log P: 0.11959178
• 摩尔折射率: 107.1548 cm^3
• 极化性: 40.7059 Å^3
• 极化表面积: 70.08 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: 3.06
• LOG S: -6.66
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5