3-(3,4-dimethoxybenzoyl)-1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase ID: 767848
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(cc3)OC)OC)CCC2)cc(n[nH]1)c1c(OC)cccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccccc1OC
• InChI: InChI=1S/C25H27N3O5/c1-31-21-9-5-4-8-18(21)19-14-20(27-26-19)25(30)28-12-6-7-17(15-28)24(29)16-10-11-22(32-2)23(13-16)33-3/h4-5,8-11,13-14,17H,6-7,12,15H2,1-3H3,(H,26,27)
• InChIKey: RWMFDOLUYHKWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzoyl)-1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC Traditional name: 3-(3,4-dimethoxybenzoyl)-1-[5-(2-methoxyphenyl)-2H-pyrazole-3-carbonyl]piperidine
• Synonyms: (3,4-dimethoxyphenyl)(1-{[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.154589
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0386393
• LogD (pH = 7.4): 3.0313537
• Log P: 3.0387423
• Molar Refractivity: 124.6935 cm^3
• Polarizability: 48.451286 Å^3
• Polar Surface Area: 93.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.09
• LOG S: -5.31
• Polar Surface Area: 93.75 Å^2
• Rotatable Bonds: 4