2-(morpholin-4-yl)-2-(pyridin-3-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 578459
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: c1(N2CCN(C(=O)C(N3CCOCC3)c3cnccc3)CC2)nccs1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H23N5O2S/c24-17(22-5-7-23(8-6-22)18-20-4-13-26-18)16(15-2-1-3-19-14-15)21-9-11-25-12-10-21/h1-4,13-14,16H,5-12H2
• InChIKey: HZNZJNKAFZBBJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-2-(pyridin-3-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(morpholin-4-yl)-2-(pyridin-3-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
• Synonyms: 4-{2-oxo-1-pyridin-3-yl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7128116
• LogD (pH = 7.4): 0.8873786
• Log P: 0.8901014
• Molar Refractivity: 100.1941 cm^3
• Polarizability: 38.35012 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.32
• LOG S: -1.66
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4