4-(2-{4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-1-yl}ethyl)morpholine

• ChemBase ID: 553514
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C(=O)(N1CCN(CC1)CCN1CCOCC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c26-20(18-3-1-17(2-4-18)19-5-6-21-22-19)25-11-9-23(10-12-25)7-8-24-13-15-27-16-14-24/h1-6H,7-16H2,(H,21,22)
• InChIKey: PFJHAGLICALNPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-1-yl}ethyl)morpholine
• IUPAC Traditional name: 4-(2-{4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-1-yl}ethyl)morpholine
• Synonyms: 4-(2-{4-[4-(1H-pyrazol-3-yl)benzoyl]-1-piperazinyl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759207
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6717614
• LogD (pH = 7.4): 0.9403227
• Log P: 1.2557616
• Molar Refractivity: 106.5251 cm^3
• Polarizability: 41.62056 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.01
• LOG S: -3.21
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 5