4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 695306
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(ncc(s1)CN1CC(=O)N(Cc2cc(OC)ccc2)CC1)N(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-20(2)18-19-10-16(25-18)12-21-7-8-22(17(23)13-21)11-14-5-4-6-15(9-14)24-3/h4-6,9-10H,7-8,11-13H2,1-3H3
• InChIKey: PAXOCSTWCANMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(3-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6808074
• LogD (pH = 7.4): 2.0056307
• Log P: 2.0118384
• Molar Refractivity: 100.3021 cm^3
• Polarizability: 38.095127 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: 4
• H Donor: 0
• Log P: 0.82
• LOG S: -2.53
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 6