2-[(1-cyclopentanecarbonylpiperidin-4-yl)formamido]-2-(2-fluorophenyl)acetic acid

• ChemBase编号: 655019
• 分子式: C20H25FN2O4
• 平均质量: 376.4219032
• 单一同位素质量: 376.17983551
• SMILES: N(C(c1c(F)cccc1)C(=O)O)C(=O)C1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NC(c1ccccc1F)C(=O)O
• InChI: InChI=1S/C20H25FN2O4/c21-16-8-4-3-7-15(16)17(20(26)27)22-18(24)13-9-11-23(12-10-13)19(25)14-5-1-2-6-14/h3-4,7-8,13-14,17H,1-2,5-6,9-12H2,(H,22,24)(H,26,27)
• InChIKey: FMSJWYXHRDEBQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentanecarbonylpiperidin-4-yl)formamido]-2-(2-fluorophenyl)acetic acid
• IUPAC传统名: [(1-cyclopentanecarbonylpiperidin-4-yl)formamido](2-fluorophenyl)acetic acid
• 别名: ({[1-(cyclopentylcarbonyl)-4-piperidinyl]carbonyl}amino)(2-fluorophenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5833094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22143821
• LogD (pH = 7.4): -1.2158604
• Log P: 2.132956
• 摩尔折射率: 96.6202 cm^3
• 极化性: 37.325302 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.77
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5