3-(3-methoxybenzoyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase ID: 586238
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C24H27N3O3/c1-29-21-10-8-17(9-11-21)23-20(14-25-26-23)16-27-12-4-6-19(15-27)24(28)18-5-3-7-22(13-18)30-2/h3,5,7-11,13-14,19H,4,6,12,15-16H2,1-2H3,(H,25,26)
• InChIKey: ZVVOCDNYLDQLJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxybenzoyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 3-(3-methoxybenzoyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• Synonyms: (3-methoxyphenyl)(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.521101
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3244842
• LogD (pH = 7.4): 3.098022
• Log P: 3.919817
• Molar Refractivity: 118.0237 cm^3
• Polarizability: 46.463966 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.28
• LOG S: -3.35
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5