3-[(1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)oxy]pyridine

• ChemBase ID: 786936
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1(nccc1)Cc1c(CN2CCC(Oc3cnccc3)CC2)cccc1
• Canonical SMILES: c1ccc(cn1)OC1CCN(CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H24N4O/c1-2-6-19(17-25-12-4-11-23-25)18(5-1)16-24-13-8-20(9-14-24)26-21-7-3-10-22-15-21/h1-7,10-12,15,20H,8-9,13-14,16-17H2
• InChIKey: AGJVNCSMASIPNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)oxy]pyridine
• IUPAC Traditional name: 3-[(1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)oxy]pyridine
• Synonyms: 3-({1-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-4-yl}oxy)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.36151442
• LogD (pH = 7.4): 1.4400517
• Log P: 2.5015144
• Molar Refractivity: 113.944 cm^3
• Polarizability: 39.71631 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.61
• LOG S: -2.96
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6