3-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-5-phenyl-1,2,4-triazine

• ChemBase ID: 540656
• Molecular Formular: C21H22N4S
• Molecular Mass: 362.49118
• Monoisotopic Mass: 362.15651772
• SMILES: c1(nc(cnn1)c1ccccc1)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)c1nncc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4S/c1-16-6-5-9-19(14-16)26-18-10-12-25(13-11-18)21-23-20(15-22-24-21)17-7-3-2-4-8-17/h2-9,14-15,18H,10-13H2,1H3
• InChIKey: AVSRNBXRQLYHDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-5-phenyl-1,2,4-triazine
• IUPAC Traditional name: 3-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-5-phenyl-1,2,4-triazine
• Synonyms: 3-{4-[(3-methylphenyl)thio]-1-piperidinyl}-5-phenyl-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.633734
• LogD (pH = 7.4): 4.633835
• Log P: 4.6338363
• Molar Refractivity: 111.1439 cm^3
• Polarizability: 42.683746 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.98
• LOG S: -6.18
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4