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

• ChemBase编号: 643604
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(C(N2CCN(c3ccncc3)CC2)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: OC(=O)C(c1cccc2c1OCC2)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H21N3O3/c23-19(24)17(16-3-1-2-14-6-13-25-18(14)16)22-11-9-21(10-12-22)15-4-7-20-8-5-15/h1-5,7-8,17H,6,9-13H2,(H,23,24)
• InChIKey: MQAHXEOLYLXRKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1713301
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3664794
• LogD (pH = 7.4): 0.12862311
• Log P: 0.4400383
• 摩尔折射率: 94.5951 cm^3
• 极化性: 36.07108 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.71
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4