4-(2-fluorophenoxy)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 459407
• 分子式: C20H20FN3O4
• 平均质量: 385.3889032
• 单一同位素质量: 385.14378436
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(Cc2oc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: Fc1ccccc1OC1(CCN(CC1)Cc1ccc(o1)c1cc[nH]n1)C(=O)O
• InChI: InChI=1S/C20H20FN3O4/c21-15-3-1-2-4-17(15)28-20(19(25)26)8-11-24(12-9-20)13-14-5-6-18(27-14)16-7-10-22-23-16/h1-7,10H,8-9,11-13H2,(H,22,23)(H,25,26)
• InChIKey: UNLMNLRTTYYJQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenoxy)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluorophenoxy)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(2-fluorophenoxy)-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.702131
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.006093059
• LogD (pH = 7.4): -0.0351063
• Log P: 0.008602565
• 摩尔折射率: 99.6457 cm^3
• 极化性: 39.121502 Å^3
• 极化表面积: 91.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.73
• LOG S: -6.41
• 极化表面积: 91.59 Å^2
• 可自由旋转的化学键: 6