4-(4-phenyl-1H-pyrazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine

• ChemBase ID: 470308
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1)c1ccccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-28-21-10-9-19(23(29-2)24(21)30-3)16-27-13-11-18(12-14-27)22-20(15-25-26-22)17-7-5-4-6-8-17/h4-10,15,18H,11-14,16H2,1-3H3,(H,25,26)
• InChIKey: DJJGBKSVIMIINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenyl-1H-pyrazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 4-(4-phenyl-2H-pyrazol-3-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• Synonyms: 4-(4-phenyl-1H-pyrazol-5-yl)-1-(2,3,4-trimethoxybenzyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457148
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92857194
• LogD (pH = 7.4): 2.7015395
• Log P: 3.5062747
• Molar Refractivity: 119.554 cm^3
• Polarizability: 47.01708 Å^3
• Polar Surface Area: 59.61 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: 3.33
• LOG S: -4.99
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 4