1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-(6-methoxynaphthalene-2-carbonyl)piperidine

• ChemBase ID: 853875
• Molecular Formular: C26H33N3O2
• Molecular Mass: 419.55912
• Monoisotopic Mass: 419.25727731
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C26H33N3O2/c1-17(2)29-19(4)25(18(3)27-29)16-28-12-6-7-23(15-28)26(30)22-9-8-21-14-24(31-5)11-10-20(21)13-22/h8-11,13-14,17,23H,6-7,12,15-16H2,1-5H3
• InChIKey: VSEUWCKCOKGWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• Synonyms: {1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(6-methoxy-2-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.421087
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7437869
• LogD (pH = 7.4): 3.5132668
• Log P: 4.26188
• Molar Refractivity: 137.3711 cm^3
• Polarizability: 49.4937 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.84
• LOG S: -5.1
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4