3-(6-methoxynaphthalene-2-carbonyl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase ID: 335108
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(cc(cc4)OC)cc3)CCC2)cn(nc1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C24H27N3O3/c1-16(2)27-15-21(13-25-27)24(29)26-10-4-5-20(14-26)23(28)19-7-6-18-12-22(30-3)9-8-17(18)11-19/h6-9,11-13,15-16,20H,4-5,10,14H2,1-3H3
• InChIKey: KLPMDYKUVWKIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.316532
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2875319
• LogD (pH = 7.4): 3.2875438
• Log P: 3.287544
• Molar Refractivity: 127.959 cm^3
• Polarizability: 45.4063 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.74
• LOG S: -5.13
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3