4-(naphthalen-2-yloxy)-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase ID: 450883
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: c1(n(ccn1)C(C)C)CN1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1nccn1C(C)C)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H27N3O3/c1-17(2)26-14-11-24-21(26)16-25-12-9-23(10-13-25,22(27)28)29-20-8-7-18-5-3-4-6-19(18)15-20/h3-8,11,14-15,17H,9-10,12-13,16H2,1-2H3,(H,27,28)
• InChIKey: MCHLVSBGLJSSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-yloxy)-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(1-isopropylimidazol-2-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-4-(2-naphthyloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1299927
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.96663725
• LogD (pH = 7.4): 0.5568857
• Log P: 0.95079863
• Molar Refractivity: 111.5054 cm^3
• Polarizability: 44.558743 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.88
• LOG S: -7.45
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6