4-(5-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase ID: 515419
• Molecular Formular: C16H24N6OS
• Molecular Mass: 348.46636
• Monoisotopic Mass: 348.17323042
• SMILES: c1(ncc(s1)CN1CCC(c2nc(n[nH]2)C)CC1)N1CCOCC1
• Canonical SMILES: Cc1nc([nH]n1)C1CCN(CC1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C16H24N6OS/c1-12-18-15(20-19-12)13-2-4-21(5-3-13)11-14-10-17-16(24-14)22-6-8-23-9-7-22/h10,13H,2-9,11H2,1H3,(H,18,19,20)
• InChIKey: PHMNYYYRDZGHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC Traditional name: 4-(5-{[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• Synonyms: 4-(5-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.644983
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6448471
• LogD (pH = 7.4): 1.134151
• Log P: 1.8630018
• Molar Refractivity: 96.2924 cm^3
• Polarizability: 35.66346 Å^3
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.91
• LOG S: -1.27
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 4