1-[(2-methoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 401375
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C23H27N3O/c1-17-9-11-18(12-10-17)21-14-24-25-23(21)20-7-5-13-26(16-20)15-19-6-3-4-8-22(19)27-2/h3-4,6,8-12,14,20H,5,7,13,15-16H2,1-2H3,(H,24,25)
• InChIKey: QKDCDAOKDPEGCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(2-methoxybenzyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4576645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.128969
• LogD (pH = 7.4): 2.6735935
• Log P: 4.3765955
• Molar Refractivity: 111.57 cm^3
• Polarizability: 43.802563 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.6
• LOG S: -5.41
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4