4-{2-[(4-benzyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}morpholine

• ChemBase ID: 850493
• Molecular Formular: C27H36N6OS
• Molecular Mass: 492.67934
• Monoisotopic Mass: 492.2671308
• SMILES: n1(c(nnc1SCCN1CCOCC1)C1CCN(Cc2nc(ccc2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCCN1CCOCC1
• InChI: InChI=1S/C27H36N6OS/c1-22-6-5-9-25(28-22)21-32-12-10-24(11-13-32)26-29-30-27(33(26)20-23-7-3-2-4-8-23)35-19-16-31-14-17-34-18-15-31/h2-9,24H,10-21H2,1H3
• InChIKey: ZNXMICRVXSYPSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(4-benzyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}morpholine
• IUPAC Traditional name: 4-{2-[(4-benzyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)sulfanyl]ethyl}morpholine
• Synonyms: 4-{2-[(4-benzyl-5-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-4H-1,2,4-triazol-3-yl)thio]ethyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.26793426
• LogD (pH = 7.4): 2.6474907
• Log P: 3.0247324
• Molar Refractivity: 144.9593 cm^3
• Polarizability: 55.459057 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.07
• LOG S: -3.9
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 9