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

• ChemBase ID: 371159
• Molecular Formular: C28H36N4O
• Molecular Mass: 444.61164
• Monoisotopic Mass: 444.28891179
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)C1CCCCC1)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C28H36N4O/c1-31-19-26(20-32-16-13-27(14-17-32)33-21-22-6-5-15-29-18-22)28(30-31)25-11-9-24(10-12-25)23-7-3-2-4-8-23/h5-6,9-12,15,18-19,23,27H,2-4,7-8,13-14,16-17,20-21H2,1H3
• InChIKey: RQIHETNOTRIYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 3-{[(1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• Synonyms: 3-{[(1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)oxy]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8227375
• LogD (pH = 7.4): 3.5543296
• Log P: 4.9585543
• Molar Refractivity: 145.3911 cm^3
• Polarizability: 53.214916 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.8
• LOG S: -6.01
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7