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

• ChemBase ID: 451316
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(C(=O)N2CC3N(CC2)CCCC3)noc(c1)CN(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCN2C(C1)CCCC2)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-24(12-10-18-7-3-2-4-8-18)17-20-15-21(23-28-20)22(27)26-14-13-25-11-6-5-9-19(25)16-26/h2-4,7-8,15,19H,5-6,9-14,16-17H2,1H3
• InChIKey: IMIZNICXKZGDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1282878
• LogD (pH = 7.4): 1.9747125
• Log P: 2.653419
• Molar Refractivity: 111.6499 cm^3
• Polarizability: 42.361362 Å^3
• Polar Surface Area: 52.82 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: 1.26
• LOG S: -3.06
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6