1-(1-benzyl-1H-pyrazole-4-carbonyl)-3-(3,4-dimethoxybenzoyl)piperidine

• ChemBase ID: 380723
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(cc3)OC)OC)CCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O4/c1-31-22-11-10-19(13-23(22)32-2)24(29)20-9-6-12-27(16-20)25(30)21-14-26-28(17-21)15-18-7-4-3-5-8-18/h3-5,7-8,10-11,13-14,17,20H,6,9,12,15-16H2,1-2H3
• InChIKey: DCAOTVXELNSXQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.435839
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0914745
• LogD (pH = 7.4): 3.091486
• Log P: 3.091486
• Molar Refractivity: 133.4172 cm^3
• Polarizability: 46.33854 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.25
• LOG S: -4.69
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5