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

• ChemBase ID: 767215
• Molecular Formular: C25H31N3O
• Molecular Mass: 389.53314
• Monoisotopic Mass: 389.24671263
• SMILES: n1(nccc1)c1cc(CN2CCC(CC2)(CO)CCCc2ccccc2)ccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H31N3O/c29-21-25(12-5-10-22-7-2-1-3-8-22)13-17-27(18-14-25)20-23-9-4-11-24(19-23)28-16-6-15-26-28/h1-4,6-9,11,15-16,19,29H,5,10,12-14,17-18,20-21H2
• InChIKey: LSVDZBOWFOOLST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-phenylpropyl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC Traditional name: [4-(3-phenylpropyl)-1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl]methanol
• Synonyms: {4-(3-phenylpropyl)-1-[3-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4284562
• LogD (pH = 7.4): 3.0263052
• Log P: 4.6246324
• Molar Refractivity: 119.8008 cm^3
• Polarizability: 46.815933 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.75
• LOG S: -5.38
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 8