3-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}naphthalen-2-ol

• ChemBase ID: 714044
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C(C)C)CCC2)cc2c(cc1O)cccc2
• Canonical SMILES: Oc1cc2ccccc2cc1C(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C22H25N3O2/c1-15(2)25-11-9-23-21(25)18-8-5-10-24(14-18)22(27)19-12-16-6-3-4-7-17(16)13-20(19)26/h3-4,6-7,9,11-13,15,18,26H,5,8,10,14H2,1-2H3
• InChIKey: UGZRGGXLBSRRSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}naphthalen-2-ol
• IUPAC Traditional name: 3-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]naphthalen-2-ol
• Synonyms: 3-{[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-naphthol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9571176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3778007
• LogD (pH = 7.4): 3.8997316
• Log P: 3.923159
• Molar Refractivity: 106.4627 cm^3
• Polarizability: 41.60924 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -3.61
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3