3-(1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)propan-1-ol

• ChemBase ID: 486684
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H29N3O/c28-16-6-10-23-9-4-5-15-27(23)18-22-17-25-26-24(22)21-13-11-20(12-14-21)19-7-2-1-3-8-19/h1-3,7-8,11-14,17,23,28H,4-6,9-10,15-16,18H2,(H,25,26)
• InChIKey: YBRRFTAXYGCSRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)propan-1-ol
• IUPAC Traditional name: 3-(1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)propan-1-ol
• Synonyms: 3-(1-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-2-piperidinyl)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3657421
• LogD (pH = 7.4): 2.7838457
• Log P: 4.696481
• Molar Refractivity: 115.803 cm^3
• Polarizability: 47.176414 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: 4.54
• LOG S: -3.93
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7