1-(cyclopentylcarbamoyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 597785
• 分子式: C18H23FN2O4
• 平均质量: 350.3846232
• 单一同位素质量: 350.16418545
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2c(F)cccc2)CC1)NC1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1F)C(=O)O)NC1CCCC1
• InChI: InChI=1S/C18H23FN2O4/c19-14-7-3-4-8-15(14)25-18(16(22)23)9-11-21(12-10-18)17(24)20-13-5-1-2-6-13/h3-4,7-8,13H,1-2,5-6,9-12H2,(H,20,24)(H,22,23)
• InChIKey: RDNNMQCLGFZTCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopentylcarbamoyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclopentylcarbamoyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(cyclopentylamino)carbonyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6331537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29952914
• LogD (pH = 7.4): -1.1682582
• Log P: 2.1629398
• 摩尔折射率: 88.5709 cm^3
• 极化性: 34.268566 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.27
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4