4-(1H-imidazol-1-ylmethyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase ID: 323608
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CCC(Cn2cncc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C20H25N5O/c1-26-19-4-2-17(3-5-19)20-18(12-22-23-20)14-24-9-6-16(7-10-24)13-25-11-8-21-15-25/h2-5,8,11-12,15-16H,6-7,9-10,13-14H2,1H3,(H,22,23)
• InChIKey: UGDLQRHNCHEUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1194861
• LogD (pH = 7.4): 0.872668
• Log P: 2.4699202
• Molar Refractivity: 103.706 cm^3
• Polarizability: 40.62976 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -2.39
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6