4-{2-[4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethyl}morpholine

• ChemBase ID: 516447
• Molecular Formular: C17H28N4O2S
• Molecular Mass: 352.49482
• Monoisotopic Mass: 352.19329716
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCN(CC1)CCN1CCOCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C17H28N4O2S/c1-2-3-16-18-15(14-24-16)17(22)21-8-6-19(7-9-21)4-5-20-10-12-23-13-11-20/h14H,2-13H2,1H3
• InChIKey: XHSUHZHATODPNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethyl}morpholine
• IUPAC Traditional name: 4-{2-[4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethyl}morpholine
• Synonyms: 4-(2-{4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperazin-1-yl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.63014156
• LogD (pH = 7.4): 0.9492112
• Log P: 1.2313142
• Molar Refractivity: 96.5785 cm^3
• Polarizability: 37.12405 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.06
• LOG S: -3.13
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 6