3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase ID: 702169
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: c1(onc(c1)C)CN1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)Cc1onc(c1)C
• InChI: InChI=1S/C23H32N4O2/c1-19-17-22(29-24-19)18-25-11-9-20(10-12-25)7-8-23(28)27-15-13-26(14-16-27)21-5-3-2-4-6-21/h2-6,17,20H,7-16,18H2,1H3
• InChIKey: SYSPPFLNBWXCAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• Synonyms: 1-(3-{1-[(3-methylisoxazol-5-yl)methyl]piperidin-4-yl}propanoyl)-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3045369
• LogD (pH = 7.4): 1.4709042
• Log P: 2.4154894
• Molar Refractivity: 116.2339 cm^3
• Polarizability: 44.021748 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: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -3.58
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6