4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}thiomorpholine

• ChemBase ID: 406247
• Molecular Formular: C17H30N4S
• Molecular Mass: 322.5119
• Monoisotopic Mass: 322.21911798
• SMILES: c1([nH]nc(c1)CN1CCC(N2CCSCC2)CC1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCC(CC1)N1CCSCC1)(C)C
• InChI: InChI=1S/C17H30N4S/c1-17(2,3)16-12-14(18-19-16)13-20-6-4-15(5-7-20)21-8-10-22-11-9-21/h12,15H,4-11,13H2,1-3H3,(H,18,19)
• InChIKey: SIGXSMGECCAAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}thiomorpholine
• IUPAC Traditional name: 4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}thiomorpholine
• Synonyms: 4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}thiomorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.417505
• LogD (pH = 7.4): 0.35029668
• Log P: 2.1533208
• Molar Refractivity: 97.1205 cm^3
• Polarizability: 37.500557 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -2.65
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4