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

• ChemBase ID: 542458
• Molecular Formular: C18H24ClN3O
• Molecular Mass: 333.85566
• Monoisotopic Mass: 333.16079008
• SMILES: c1([nH]nc(c1)C)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1[nH]nc(c1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H24ClN3O/c1-14-8-17(21-20-14)11-22-7-3-6-18(12-22,13-23)10-15-4-2-5-16(19)9-15/h2,4-5,8-9,23H,3,6-7,10-13H2,1H3,(H,20,21)
• InChIKey: KJENACGLGLJLSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.47762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43266246
• LogD (pH = 7.4): 2.175777
• Log P: 2.765184
• Molar Refractivity: 95.0443 cm^3
• Polarizability: 36.422386 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.72
• LOG S: -3.29
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5