6-[3-(3-methylphenyl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase ID: 706685
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: n1c(N2CC(c3cc(ccc3)C)CCC2)cccc1C(=O)O
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C18H20N2O2/c1-13-5-2-6-14(11-13)15-7-4-10-20(12-15)17-9-3-8-16(19-17)18(21)22/h2-3,5-6,8-9,11,15H,4,7,10,12H2,1H3,(H,21,22)
• InChIKey: QODVHESAMUUUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-methylphenyl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[3-(3-methylphenyl)piperidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 6-[3-(3-methylphenyl)-1-piperidinyl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7273517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3197808
• LogD (pH = 7.4): 1.7707381
• Log P: 2.335366
• Molar Refractivity: 87.2772 cm^3
• Polarizability: 32.65863 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -4.16
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3