1-(1-benzofuran-5-ylmethyl)-4-(3,4-difluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 540435
• 分子式: C21H19F2NO4
• 平均质量: 387.3766664
• 单一同位素质量: 387.12821453
• SMILES: C1(C(=O)O)(Oc2cc(c(cc2)F)F)CCN(Cc2cc3c(occ3)cc2)CC1
• Canonical SMILES: Fc1cc(ccc1F)OC1(CCN(CC1)Cc1ccc2c(c1)cco2)C(=O)O
• InChI: InChI=1S/C21H19F2NO4/c22-17-3-2-16(12-18(17)23)28-21(20(25)26)6-8-24(9-7-21)13-14-1-4-19-15(11-14)5-10-27-19/h1-5,10-12H,6-9,13H2,(H,25,26)
• InChIKey: ZGIRUXPRNLOEFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzofuran-5-ylmethyl)-4-(3,4-difluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-benzofuran-5-ylmethyl)-4-(3,4-difluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(1-benzofuran-5-ylmethyl)-4-(3,4-difluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1373432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98681384
• LogD (pH = 7.4): 0.9505739
• Log P: 0.986776
• 摩尔折射率: 97.9832 cm^3
• 极化性: 38.52819 Å^3
• 极化表面积: 62.91 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: 1.79
• LOG S: -5.62
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5