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

• ChemBase ID: 671209
• Molecular Formular: C19H22ClN5
• Molecular Mass: 355.86448
• Monoisotopic Mass: 355.15637341
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CC(Cn2cncc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H22ClN5/c20-18-5-3-16(4-6-18)19-17(10-22-23-19)13-24-8-1-2-15(11-24)12-25-9-7-21-14-25/h3-7,9-10,14-15H,1-2,8,11-13H2,(H,22,23)
• InChIKey: UHHYJXDORMYOFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3034948
• LogD (pH = 7.4): 1.5234176
• Log P: 3.273193
• Molar Refractivity: 101.9488 cm^3
• Polarizability: 39.966686 Å^3
• Polar Surface Area: 49.74 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: 2.63
• LOG S: -3.03
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5