4-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase ID: 463625
• Molecular Formular: C19H25FN4S
• Molecular Mass: 360.4920032
• Monoisotopic Mass: 360.17839604
• SMILES: n1(ncc(c1)CN1CCC(N2CCSCC2)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H25FN4S/c20-18-3-1-2-4-19(18)24-15-16(13-21-24)14-22-7-5-17(6-8-22)23-9-11-25-12-10-23/h1-4,13,15,17H,5-12,14H2
• InChIKey: VNZDHUFQINNRRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC Traditional name: 4-(1-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• Synonyms: 4-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6182575
• LogD (pH = 7.4): 0.6477557
• Log P: 2.531128
• Molar Refractivity: 103.99 cm^3
• Polarizability: 40.131603 Å^3
• Polar Surface Area: 24.3 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: 2.98
• LOG S: -3.37
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4