3-{1-[(2-carboxyethyl)carbamoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 569421
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: N1(C(=O)NCCC(=O)O)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)CCNC(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H20N2O5/c19-14(20)6-7-17-16(23)18-8-2-5-13(10-18)11-3-1-4-12(9-11)15(21)22/h1,3-4,9,13H,2,5-8,10H2,(H,17,23)(H,19,20)(H,21,22)
• InChIKey: WSEKSBATEVHNBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-carboxyethyl)carbamoyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[(2-carboxyethyl)carbamoyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-(1-{[(2-carboxyethyl)amino]carbonyl}piperidin-3-yl)benzoic acid (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.81411
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6262347
• LogD (pH = 7.4): -5.0097895
• Log P: 1.0289162
• Molar Refractivity: 82.5815 cm^3
• Polarizability: 31.449163 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.84
• LOG S: -3.11
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 5