4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 610679
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)Cc1ccncc1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C18H20N2O2/c21-18(22)16-5-3-15(4-6-16)17-2-1-11-20(13-17)12-14-7-9-19-10-8-14/h3-10,17H,1-2,11-13H2,(H,21,22)
• InChIKey: URJGMONRVLMXPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.028061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.037265293
• LogD (pH = 7.4): -0.03026211
• Log P: -0.027389614
• Molar Refractivity: 86.4086 cm^3
• Polarizability: 33.111153 Å^3
• Polar Surface Area: 53.43 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: 2.44
• LOG S: -2.15
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4