3-[1-(pyridine-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 465628
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: N1(C(=O)c2cnccc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H18N2O3/c21-17(15-6-2-8-19-11-15)20-9-3-7-16(12-20)13-4-1-5-14(10-13)18(22)23/h1-2,4-6,8,10-11,16H,3,7,9,12H2,(H,22,23)
• InChIKey: AGRLXCXHDVGWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(pyridine-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(pyridine-3-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(pyridin-3-ylcarbonyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1770296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5946905
• LogD (pH = 7.4): -1.0691022
• Log P: 1.6589475
• Molar Refractivity: 86.7377 cm^3
• Polarizability: 32.66669 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -2.74
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3