1-(2-methylphenyl)-4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperazin-2-one

• ChemBase ID: 456231
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: N1(C(=O)CN(Cc2sc(cc2)C2OCCCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C21H26N2O2S/c1-16-6-2-3-7-18(16)23-12-11-22(15-21(23)24)14-17-9-10-20(26-17)19-8-4-5-13-25-19/h2-3,6-7,9-10,19H,4-5,8,11-15H2,1H3
• InChIKey: GPLTVBDZPDFKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 1-(2-methylphenyl)-4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperazin-2-one
• Synonyms: 1-(2-methylphenyl)-4-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Polarizability: 40.707012 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.53035
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3986607
• LogD (pH = 7.4): 3.8537395
• Log P: 3.864121
• Molar Refractivity: 105.204 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 3.29
• LOG S: -4.71