(4-benzyl-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase ID: 317976
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c1(ncccn1)Oc1ccc(CN2CCC(Cc3ccccc3)(CC2)CO)cc1
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1)Oc1ncccn1)Cc1ccccc1
• InChI: InChI=1S/C24H27N3O2/c28-19-24(17-20-5-2-1-3-6-20)11-15-27(16-12-24)18-21-7-9-22(10-8-21)29-23-25-13-4-14-26-23/h1-10,13-14,28H,11-12,15-19H2
• InChIKey: SEOLOCPEIWFVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-benzyl-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC Traditional name: (4-benzyl-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-yl)methanol
• Synonyms: {4-benzyl-1-[4-(2-pyrimidinyloxy)benzyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93251276
• LogD (pH = 7.4): 2.6576784
• Log P: 3.9052393
• Molar Refractivity: 115.0882 cm^3
• Polarizability: 44.550373 Å^3
• Polar Surface Area: 58.48 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: 3.28
• LOG S: -3.33
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 7