4-{1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-yl}piperazin-2-one

• ChemBase ID: 568059
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: N1(C2CCN(c3cc(c4ncsc4)ccc3)CC2)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C1CCN(CC1)c1cccc(c1)c1cscn1
• InChI: InChI=1S/C18H22N4OS/c23-18-11-22(9-6-19-18)15-4-7-21(8-5-15)16-3-1-2-14(10-16)17-12-24-13-20-17/h1-3,10,12-13,15H,4-9,11H2,(H,19,23)
• InChIKey: QIACWWZFXHQDRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-yl}piperazin-2-one
• IUPAC Traditional name: 4-{1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-yl}piperazin-2-one
• Synonyms: 4-{1-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.060571335
• LogD (pH = 7.4): 1.3920525
• Log P: 1.523156
• Molar Refractivity: 96.7448 cm^3
• Polarizability: 38.037724 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.75
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3