3-(3,4-dimethoxybenzoyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase ID: 495320
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-29-21-11-10-18(13-22(21)30-2)24(28)19-9-6-12-27(15-19)16-20-14-25-26-23(20)17-7-4-3-5-8-17/h3-5,7-8,10-11,13-14,19H,6,9,12,15-16H2,1-2H3,(H,25,26)
• InChIKey: HOFHTNOKYKHYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.47173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.299799
• LogD (pH = 7.4): 3.0738583
• Log P: 3.919817
• Molar Refractivity: 118.0237 cm^3
• Polarizability: 46.467587 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: 3.93
• LOG S: -3.52
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5