1-{[4-(3-methoxypiperidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase ID: 510082
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H32N4O3/c1-30-21-10-6-12-28(17-21)24(29)22-19-31-23(25-22)18-27-15-13-26(14-16-27)11-5-9-20-7-3-2-4-8-20/h2-5,7-9,19,21H,6,10-18H2,1H3/b9-5+
• InChIKey: UVPBGZNDXZMLAG-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(3-methoxypiperidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC Traditional name: 1-{[4-(3-methoxypiperidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• Synonyms: 1-({4-[(3-methoxy-1-piperidinyl)carbonyl]-1,3-oxazol-2-yl}methyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5653178
• LogD (pH = 7.4): 2.0218844
• Log P: 2.2136405
• Molar Refractivity: 122.3729 cm^3
• Polarizability: 46.64242 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.99
• LOG S: -1.87
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 6