1-[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]-4-phenylpiperazine

• ChemBase ID: 668832
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(C2CN(Cc3nocc3)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1nocc1
• InChI: InChI=1S/C19H26N4O/c1-2-5-18(6-3-1)22-10-12-23(13-11-22)19-7-4-9-21(16-19)15-17-8-14-24-20-17/h1-3,5-6,8,14,19H,4,7,9-13,15-16H2
• InChIKey: MMSPDJIHQIUFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]-4-phenylpiperazine
• IUPAC Traditional name: 1-[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]-4-phenylpiperazine
• Synonyms: 1-[1-(3-isoxazolylmethyl)-3-piperidinyl]-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.14659593
• LogD (pH = 7.4): 1.6410482
• Log P: 2.5831087
• Molar Refractivity: 97.2994 cm^3
• Polarizability: 37.05602 Å^3
• Polar Surface Area: 35.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -1.46
• Polar Surface Area: 35.75 Å^2
• Rotatable Bonds: 4