4-(1-{3-[(4-fluorophenyl)formamido]propanoyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 640366
• 分子式: C22H23FN2O4
• 平均质量: 398.4274232
• 单一同位素质量: 398.16418545
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)F)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H23FN2O4/c23-19-9-7-16(8-10-19)21(27)24-12-11-20(26)25-13-1-2-18(14-25)15-3-5-17(6-4-15)22(28)29/h3-10,18H,1-2,11-14H2,(H,24,27)(H,28,29)
• InChIKey: KEVLKPDDEWCJFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{3-[(4-fluorophenyl)formamido]propanoyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{3-[(4-fluorophenyl)formamido]propanoyl}piperidin-3-yl)benzoic acid
• 别名: 4-{1-[N-(4-fluorobenzoyl)-beta-alanyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0672655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.10737
• LogD (pH = 7.4): -0.5668361
• Log P: 2.5523956
• 摩尔折射率: 106.6139 cm^3
• 极化性: 40.004063 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 3.64
• LOG S: -5.21
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6