4-{[(1-carbamoylpiperidin-3-yl)formamido]methyl}benzoic acid

• ChemBase ID: 438942
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: N1(C(=O)N)CC(C(=O)NCc2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H19N3O4/c16-15(22)18-7-1-2-12(9-18)13(19)17-8-10-3-5-11(6-4-10)14(20)21/h3-6,12H,1-2,7-9H2,(H2,16,22)(H,17,19)(H,20,21)
• InChIKey: MZNVAXZMTONMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1-carbamoylpiperidin-3-yl)formamido]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(1-carbamoylpiperidin-3-yl)formamido]methyl}benzoic acid
• Synonyms: 4-[({[1-(aminocarbonyl)-3-piperidinyl]carbonyl}amino)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0652313
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3356404
• LogD (pH = 7.4): -3.0091443
• Log P: 0.11132585
• Molar Refractivity: 79.7516 cm^3
• Polarizability: 30.2824 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.78
• LOG S: -2.07
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 4