3-[({4-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]pyridine

• ChemBase ID: 476945
• Molecular Formular: C27H35N5S
• Molecular Mass: 461.6653
• Monoisotopic Mass: 461.26131715
• SMILES: n1(c(nnc1SCc1cnccc1)C1CCN(CC2CCCCC2)CC1)Cc1ccccc1
• Canonical SMILES: C1CCC(CC1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCc1cccnc1
• InChI: InChI=1S/C27H35N5S/c1-3-8-22(9-4-1)19-31-16-13-25(14-17-31)26-29-30-27(33-21-24-12-7-15-28-18-24)32(26)20-23-10-5-2-6-11-23/h2,5-7,10-12,15,18,22,25H,1,3-4,8-9,13-14,16-17,19-21H2
• InChIKey: CZELEMYYNNXOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({4-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]pyridine
• IUPAC Traditional name: 3-[({4-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}sulfanyl)methyl]pyridine
• Synonyms: 3-[({4-benzyl-5-[1-(cyclohexylmethyl)-4-piperidinyl]-4H-1,2,4-triazol-3-yl}thio)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7796369
• LogD (pH = 7.4): 2.9931796
• Log P: 5.281937
• Molar Refractivity: 139.3874 cm^3
• Polarizability: 53.33337 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.04
• LOG S: -6.57
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 8