4-{1-[2-oxo-2-(piperidin-1-yl)ethyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 671380
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: C(=O)(N1CCCCC1)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H26N2O3/c22-18(21-11-2-1-3-12-21)14-20-10-4-5-17(13-20)15-6-8-16(9-7-15)19(23)24/h6-9,17H,1-5,10-14H2,(H,23,24)
• InChIKey: NAAVZPRDWIHTOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-oxo-2-(piperidin-1-yl)ethyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[2-oxo-2-(piperidin-1-yl)ethyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-[1-(2-oxo-2-piperidin-1-ylethyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.913128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5406747
• LogD (pH = 7.4): -0.6110868
• Log P: -0.53680116
• Molar Refractivity: 93.7951 cm^3
• Polarizability: 35.951942 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -4.33
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4