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

• ChemBase ID: 356661
• Molecular Formular: C27H40N4O2S
• Molecular Mass: 484.6971
• Monoisotopic Mass: 484.28719754
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2cc(OC)ccc2)CC1)CC1OCCC1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)c1nnc(n1CC1CCCO1)SCC1CCCCC1
• InChI: InChI=1S/C27H40N4O2S/c1-32-24-10-5-9-22(17-24)18-30-14-12-23(13-15-30)26-28-29-27(31(26)19-25-11-6-16-33-25)34-20-21-7-3-2-4-8-21/h5,9-10,17,21,23,25H,2-4,6-8,11-16,18-20H2,1H3
• InChIKey: UPOZOZAFRLTFSN-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-[(3-methoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 4-{5-[(cyclohexylmethyl)sulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl}-1-[(3-methoxyphenyl)methyl]piperidine
• Synonyms: 4-[5-[(cyclohexylmethyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methoxybenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.229055
• LogD (pH = 7.4): 3.9921846
• Log P: 5.036054
• Molar Refractivity: 141.6496 cm^3
• Polarizability: 54.4641 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.33
• LOG S: -6.46
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 8