benzyl(methyl)[(3-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]amine

• ChemBase ID: 672500
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C(=O)N2CC3N(CC2)CCCC3)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCN2C(C1)CCCC2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-23(14-17-7-3-2-4-8-17)16-19-13-20(22-27-19)21(26)25-12-11-24-10-6-5-9-18(24)15-25/h2-4,7-8,13,18H,5-6,9-12,14-16H2,1H3
• InChIKey: IIKBMRXKXOVAAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(methyl)[(3-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]amine
• IUPAC Traditional name: benzyl(methyl)[(3-{octahydropyrido[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]amine
• Synonyms: N-benzyl-N-methyl-1-[3-(octahydro-2H-pyrido[1,2-a]pyrazin-2-ylcarbonyl)isoxazol-5-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7334877
• LogD (pH = 7.4): 2.045306
• Log P: 2.3647578
• Molar Refractivity: 106.8949 cm^3
• Polarizability: 40.594425 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.03
• LOG S: -2.77
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5