4-{5-[(cyclohexylmethyl)sulfanyl]-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl}-1-(2-methylpropyl)piperidine

• ChemBase ID: 340304
• Molecular Formular: C23H40N4OS
• Molecular Mass: 420.6549
• Monoisotopic Mass: 420.29228292
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(CC1)CC(C)C)CC1OCCC1
• Canonical SMILES: CC(CN1CCC(CC1)c1nnc(n1CC1CCCO1)SCC1CCCCC1)C
• InChI: InChI=1S/C23H40N4OS/c1-18(2)15-26-12-10-20(11-13-26)22-24-25-23(27(22)16-21-9-6-14-28-21)29-17-19-7-4-3-5-8-19/h18-21H,3-17H2,1-2H3
• InChIKey: LIFBCXDWPOXHJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(cyclohexylmethyl)sulfanyl]-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl}-1-(2-methylpropyl)piperidine
• IUPAC Traditional name: 4-{5-[(cyclohexylmethyl)sulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl}-1-(2-methylpropyl)piperidine
• Synonyms: 4-[5-[(cyclohexylmethyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-1-isobutylpiperidine

CALCULATED PROPERTIES

JChem

• Polarizability: 47.87959 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.374052
• LogD (pH = 7.4): 2.774619
• Log P: 4.7135553
• Molar Refractivity: 124.318 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 4.1
• LOG S: -6.13