2-(4-{[4-(2-fluorophenoxy)phenyl]carbamoyl}piperidin-1-yl)acetic acid

• ChemBase编号: 489572
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C20H21FN2O4/c21-17-3-1-2-4-18(17)27-16-7-5-15(6-8-16)22-20(26)14-9-11-23(12-10-14)13-19(24)25/h1-8,14H,9-13H2,(H,22,26)(H,24,25)
• InChIKey: LJTJMEUNXBMWLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(2-fluorophenoxy)phenyl]carbamoyl}piperidin-1-yl)acetic acid
• IUPAC传统名: (4-{[4-(2-fluorophenoxy)phenyl]carbamoyl}piperidin-1-yl)acetic acid
• 别名: [4-({[4-(2-fluorophenoxy)phenyl]amino}carbonyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2718434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08831246
• LogD (pH = 7.4): 0.08526608
• Log P: 0.08829322
• 摩尔折射率: 99.1891 cm^3
• 极化性: 37.594196 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 3.38
• LOG S: -6.87
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6