{3-[(3-chlorophenyl)methyl]-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl}methanol

• ChemBase ID: 601876
• Molecular Formular: C21H30ClN3O
• Molecular Mass: 375.9354
• Monoisotopic Mass: 375.20774028
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1n[nH]c(c1)CC(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H30ClN3O/c1-16(2)9-19-11-20(24-23-19)13-25-8-4-7-21(14-25,15-26)12-17-5-3-6-18(22)10-17/h3,5-6,10-11,16,26H,4,7-9,12-15H2,1-2H3,(H,23,24)
• InChIKey: GKNIJVSAFJETKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-chlorophenyl)methyl]-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-chlorophenyl)methyl]-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl}methanol
• Synonyms: {3-(3-chlorobenzyl)-1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.276595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2696059
• LogD (pH = 7.4): 3.901855
• Log P: 4.2489557
• Molar Refractivity: 108.8764 cm^3
• Polarizability: 41.947582 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.18
• LOG S: -4.11
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6