4-{[(butan-2-yl)(pyridin-4-ylmethyl)amino]methyl}benzoic acid

• ChemBase ID: 645881
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: N(Cc1ccc(C(=O)O)cc1)(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccncc1)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H22N2O2/c1-3-14(2)20(13-16-8-10-19-11-9-16)12-15-4-6-17(7-5-15)18(21)22/h4-11,14H,3,12-13H2,1-2H3,(H,21,22)
• InChIKey: ZJVWHZGOIKSXLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(butan-2-yl)(pyridin-4-ylmethyl)amino]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(pyridin-4-ylmethyl)(sec-butyl)amino]methyl}benzoic acid
• Synonyms: 4-{[sec-butyl(pyridin-4-ylmethyl)amino]methyl}benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.36
• LOG S: -2.94
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 88.004 cm^3
• Polarizability: 33.918663 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.823568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6386063
• LogD (pH = 7.4): 0.6390968
• Log P: 0.6436849