4-{1-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidin-4-yl}thiomorpholine

• ChemBase ID: 862512
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: n1(c2ncc(C(=O)N3CCC(N4CCSCC4)CC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H22N6OS/c24-17(14-1-2-16(18-11-14)23-12-19-20-13-23)22-5-3-15(4-6-22)21-7-9-25-10-8-21/h1-2,11-13,15H,3-10H2
• InChIKey: JHQWPSDUGUTWSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidin-4-yl}thiomorpholine
• IUPAC Traditional name: 4-{1-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidin-4-yl}thiomorpholine
• Synonyms: 4-(1-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}piperidin-4-yl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.1032696
• LogD (pH = 7.4): -1.3680422
• Log P: -0.16129893
• Molar Refractivity: 112.0622 cm^3
• Polarizability: 37.524864 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.69
• LOG S: -2.53
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3