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

• ChemBase ID: 833933
• Molecular Formular: C25H37N5OS
• Molecular Mass: 455.65918
• Monoisotopic Mass: 455.27188183
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2cnccc2)CC1)CC1OCCC1
• Canonical SMILES: C1CCC(CC1)CSc1nnc(n1CC1CCCO1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C25H37N5OS/c1-2-6-20(7-3-1)19-32-25-28-27-24(30(25)18-23-9-5-15-31-23)22-10-13-29(14-11-22)17-21-8-4-12-26-16-21/h4,8,12,16,20,22-23H,1-3,5-7,9-11,13-15,17-19H2
• InChIKey: CACYGGZPZHIYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.383743
• LogD (pH = 7.4): 3.1575494
• Log P: 3.976053
• Molar Refractivity: 133.0295 cm^3
• Polarizability: 51.04726 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.92
• LOG S: -5.77
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 8