4-{[1-cyclohexyl-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase ID: 702114
• Molecular Formular: C19H32N4O
• Molecular Mass: 332.48358
• Monoisotopic Mass: 332.25761166
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)C1CCCCC1)C1COCC1
• Canonical SMILES: CN1CCC(CC1)Cc1nc(n(n1)C1CCCCC1)C1CCOC1
• InChI: InChI=1S/C19H32N4O/c1-22-10-7-15(8-11-22)13-18-20-19(16-9-12-24-14-16)23(21-18)17-5-3-2-4-6-17/h15-17H,2-14H2,1H3
• InChIKey: OHFIKBOHDIQEEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-cyclohexyl-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC Traditional name: 4-{[1-cyclohexyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• Synonyms: 4-{[1-cyclohexyl-5-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4833545
• LogD (pH = 7.4): 1.201588
• Log P: 2.7353072
• Molar Refractivity: 108.5119 cm^3
• Polarizability: 37.351818 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -2.62
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4