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

• ChemBase ID: 629310
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: C1CCN(C(C1)c1ccccn1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C21H24N4/c1-3-12-22-20(6-1)21-7-2-4-14-24(21)16-18-8-10-19(11-9-18)17-25-15-5-13-23-25/h1,3,5-6,8-13,15,21H,2,4,7,14,16-17H2
• InChIKey: BGRSOKNCSLCOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4174631
• LogD (pH = 7.4): 3.1532955
• Log P: 3.7175708
• Molar Refractivity: 111.9375 cm^3
• Polarizability: 39.058517 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.26
• LOG S: -1.25
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5