[3-(2-phenoxyethyl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl]methanol

• ChemBase ID: 743601
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: n1(nccc1)c1cc(CN2CC(CO)(CCOc3ccccc3)CCC2)ccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccc(c1)n1cccn1)CCOc1ccccc1
• InChI: InChI=1S/C24H29N3O2/c28-20-24(12-16-29-23-9-2-1-3-10-23)11-5-14-26(19-24)18-21-7-4-8-22(17-21)27-15-6-13-25-27/h1-4,6-10,13,15,17,28H,5,11-12,14,16,18-20H2
• InChIKey: HFRXVLFTZOQUEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-phenoxyethyl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(2-phenoxyethyl)-1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl]methanol
• Synonyms: {3-(2-phenoxyethyl)-1-[3-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.067269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5400738
• LogD (pH = 7.4): 2.1992126
• Log P: 3.6550715
• Molar Refractivity: 116.5384 cm^3
• Polarizability: 45.69274 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.64
• LOG S: -4.44
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 8