3-{[(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase ID: 506781
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C26H28N4O2/c1-31-25-7-6-20-13-22(5-4-21(20)14-25)26-23(16-28-29-26)17-30-11-8-24(9-12-30)32-18-19-3-2-10-27-15-19/h2-7,10,13-16,24H,8-9,11-12,17-18H2,1H3,(H,28,29)
• InChIKey: KOAWFJSVJFQLAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 3-{[(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• Synonyms: 3-{[(1-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)oxy]methyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460062
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4056408
• LogD (pH = 7.4): 2.131329
• Log P: 3.5516946
• Molar Refractivity: 126.8969 cm^3
• Polarizability: 51.254646 Å^3
• Polar Surface Area: 63.27 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: 3.26
• LOG S: -4.35
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 6