4-{1-[2-(2-methylpropanamido)acetyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 852715
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1(C(=O)CNC(=O)C(C)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-12(2)17(22)19-10-16(21)20-9-3-4-15(11-20)13-5-7-14(8-6-13)18(23)24/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,19,22)(H,23,24)
• InChIKey: NSUVWXQCJBTAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(2-methylpropanamido)acetyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[2-(2-methylpropanamido)acetyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-[1-(N-isobutyrylglycyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0672584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11700324
• LogD (pH = 7.4): -1.5572037
• Log P: 1.5620285
• Molar Refractivity: 90.229 cm^3
• Polarizability: 34.625336 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -3.43
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5