1-(2,4-dimethoxybenzoyl)-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 579136
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)CCc3ccccc3)CC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N1CCC(CC1)c1[nH]ncc1CCc1ccccc1
• InChI: InChI=1S/C25H29N3O3/c1-30-21-10-11-22(23(16-21)31-2)25(29)28-14-12-19(13-15-28)24-20(17-26-27-24)9-8-18-6-4-3-5-7-18/h3-7,10-11,16-17,19H,8-9,12-15H2,1-2H3,(H,26,27)
• InChIKey: IYDKYDIANCNCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethoxybenzoyl)-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(2,4-dimethoxybenzoyl)-4-[4-(2-phenylethyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(2,4-dimethoxybenzoyl)-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.210612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9095438
• LogD (pH = 7.4): 3.9096773
• Log P: 3.909679
• Molar Refractivity: 122.6219 cm^3
• Polarizability: 46.19862 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: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -6.14
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5