2-[(4-{5-[(cyclohexylmethyl)sulfanyl]-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-6-methylpyridine

• ChemBase ID: 457732
• Molecular Formular: C26H39N5OS
• Molecular Mass: 469.68576
• Monoisotopic Mass: 469.28753189
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2nc(ccc2)C)CC1)CC1OCCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)c1nnc(n1CC1CCCO1)SCC1CCCCC1
• InChI: InChI=1S/C26H39N5OS/c1-20-7-5-10-23(27-20)17-30-14-12-22(13-15-30)25-28-29-26(31(25)18-24-11-6-16-32-24)33-19-21-8-3-2-4-9-21/h5,7,10,21-22,24H,2-4,6,8-9,11-19H2,1H3
• InChIKey: LLVYHZPARWLTSC-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]-6-methylpyridine
• IUPAC Traditional name: 2-[(4-{5-[(cyclohexylmethyl)sulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-6-methylpyridine
• Synonyms: 2-({4-[5-[(cyclohexylmethyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)-6-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2013624
• LogD (pH = 7.4): 3.8368907
• Log P: 4.1888947
• Molar Refractivity: 137.0988 cm^3
• Polarizability: 52.813526 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: 3.42
• LOG S: -6.61
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 8