1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 600246
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: n1c(coc1C)CN1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: Cc1occ(n1)CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C21H22N2O4/c1-15-22-18(14-26-15)13-23-10-8-21(9-11-23,20(24)25)27-19-7-6-16-4-2-3-5-17(16)12-19/h2-7,12,14H,8-11,13H2,1H3,(H,24,25)
• InChIKey: ZEQMCHNFGCYCKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(2-naphthyloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5289462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23303938
• LogD (pH = 7.4): -0.63374877
• Log P: -0.23390591
• Molar Refractivity: 99.7874 cm^3
• Polarizability: 40.034935 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.59
• LOG S: -6.15
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 5