2-(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-2-yl)pyridine

• ChemBase ID: 742887
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: N1(Cc2c(n3nccc3)ccc(c2)OC)C(c2ncccc2)CCCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCCC1c1ccccn1)n1cccn1
• InChI: InChI=1S/C21H24N4O/c1-26-18-9-10-20(25-14-6-12-23-25)17(15-18)16-24-13-5-3-8-21(24)19-7-2-4-11-22-19/h2,4,6-7,9-12,14-15,21H,3,5,8,13,16H2,1H3
• InChIKey: IIPFFOSTCSZJHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-2-yl)pyridine
• IUPAC Traditional name: 2-(1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}piperidin-2-yl)pyridine
• Synonyms: 2-{1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-2-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5325712
• LogD (pH = 7.4): 3.1565769
• Log P: 3.4933848
• Molar Refractivity: 103.2464 cm^3
• Polarizability: 40.48174 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.51
• LOG S: -1.58
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5