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

• ChemBase ID: 537129
• Molecular Formular: C25H37N5OS
• Molecular Mass: 455.65918
• Monoisotopic Mass: 455.27188183
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2ncccc2)CC1)CC1OCCC1
• Canonical SMILES: C1CCC(CC1)CSc1nnc(n1CC1CCCO1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H37N5OS/c1-2-7-20(8-3-1)19-32-25-28-27-24(30(25)18-23-10-6-16-31-23)21-11-14-29(15-12-21)17-22-9-4-5-13-26-22/h4-5,9,13,20-21,23H,1-3,6-8,10-12,14-19H2
• InChIKey: RRHRYGZMAPGAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{5-[(cyclohexylmethyl)sulfanyl]-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridine
• IUPAC Traditional name: 2-[(4-{5-[(cyclohexylmethyl)sulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridine
• Synonyms: 2-({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): 2.17582
• LogD (pH = 7.4): 3.7631042
• Log P: 4.0575247
• Molar Refractivity: 132.5073 cm^3
• Polarizability: 51.048103 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: -6.11
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 8