2-(1-benzofuran-2-yl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

• ChemBase编号: 768769
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c1(C(N2CCC(CC2)(c2ccccc2)O)C(=O)O)oc2c(c1)cccc2
• Canonical SMILES: OC(=O)C(c1cc2c(o1)cccc2)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C21H21NO4/c23-20(24)19(18-14-15-6-4-5-9-17(15)26-18)22-12-10-21(25,11-13-22)16-7-2-1-3-8-16/h1-9,14,19,25H,10-13H2,(H,23,24)
• InChIKey: ZCHHTVVKGWZHFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzofuran-2-yl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• IUPAC传统名: 1-benzofuran-2-yl(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• 别名: 1-benzofuran-2-yl(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5777984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0654431
• LogD (pH = 7.4): -0.10125249
• Log P: 0.06243806
• 摩尔折射率: 97.3757 cm^3
• 极化性: 39.108913 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.54
• LOG S: -6.0
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4