4-[1-(4-chloro-1-ethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]thiomorpholine

• ChemBase ID: 698560
• Molecular Formular: C15H23ClN4OS
• Molecular Mass: 342.88732
• Monoisotopic Mass: 342.12811006
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CCn1nc(c(c1)Cl)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C15H23ClN4OS/c1-2-20-11-13(16)14(17-20)15(21)19-5-3-12(4-6-19)18-7-9-22-10-8-18/h11-12H,2-10H2,1H3
• InChIKey: NGVJSYRAMVKOCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-chloro-1-ethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]thiomorpholine
• IUPAC Traditional name: 4-[1-(4-chloro-1-ethylpyrazole-3-carbonyl)piperidin-4-yl]thiomorpholine
• Synonyms: 4-{1-[(4-chloro-1-ethyl-1H-pyrazol-3-yl)carbonyl]piperidin-4-yl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4315989
• LogD (pH = 7.4): 0.32167128
• Log P: 1.4337661
• Molar Refractivity: 103.8258 cm^3
• Polarizability: 35.232635 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.1
• LOG S: -2.64
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3