[3-(2-phenoxyethyl)-1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl]methanol

• ChemBase ID: 820544
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)n1cccn1)CCOc1ccccc1
• InChI: InChI=1S/C24H27N3O3/c28-19-24(13-17-30-22-6-2-1-3-7-22)12-4-15-26(18-24)23(29)20-8-10-21(11-9-20)27-16-5-14-25-27/h1-3,5-11,14,16,28H,4,12-13,15,17-19H2
• InChIKey: LKPQVCCBRNCYMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-phenoxyethyl)-1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(2-phenoxyethyl)-1-[4-(pyrazol-1-yl)benzoyl]piperidin-3-yl]methanol
• Synonyms: {3-(2-phenoxyethyl)-1-[4-(1H-pyrazol-1-yl)benzoyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0116096
• LogD (pH = 7.4): 3.0116663
• Log P: 3.011667
• Molar Refractivity: 116.8675 cm^3
• Polarizability: 45.132244 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -5.53
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7