3-{1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 656760
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(CC(c2cc(C(=O)O)ccc2)CCC1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H23N3O2/c1-2-18-20-10-14(11-21-18)12-22-8-4-7-17(13-22)15-5-3-6-16(9-15)19(23)24/h3,5-6,9-11,17H,2,4,7-8,12-13H2,1H3,(H,23,24)
• InChIKey: CZRGRKJREOGTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7715182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11341642
• LogD (pH = 7.4): 0.09762516
• Log P: 0.11720839
• Molar Refractivity: 94.4811 cm^3
• Polarizability: 35.825733 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -3.44
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5