{3-[(4-fluorophenyl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methanol

• ChemBase ID: 428457
• Molecular Formular: C18H24FN3O
• Molecular Mass: 317.4010632
• Monoisotopic Mass: 317.19034062
• SMILES: c1([nH]nc(c1)C)CN1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1[nH]nc(c1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O/c1-14-9-17(21-20-14)11-22-8-2-7-18(12-22,13-23)10-15-3-5-16(19)6-4-15/h3-6,9,23H,2,7-8,10-13H2,1H3,(H,20,21)
• InChIKey: RLBBILNIAQTJAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-fluorophenyl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(4-fluorophenyl)methyl]-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-3-yl}methanol
• Synonyms: {3-(4-fluorobenzyl)-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): -0.010327556
• LogD (pH = 7.4): 1.7289973
• Log P: 2.303841
• Molar Refractivity: 90.4559 cm^3
• Polarizability: 34.215828 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: 2.15
• LOG S: -2.85
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5