2-(3-phenylpropyl)-4-[3-(1H-pyrazol-4-yl)benzoyl]morpholine

• ChemBase ID: 320872
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: N1(C(=O)c2cc(c3c[nH]nc3)ccc2)CC(OCC1)CCCc1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-23(20-10-5-9-19(14-20)21-15-24-25-16-21)26-12-13-28-22(17-26)11-4-8-18-6-2-1-3-7-18/h1-3,5-7,9-10,14-16,22H,4,8,11-13,17H2,(H,24,25)
• InChIKey: IPOVSKNCQZNBHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpropyl)-4-[3-(1H-pyrazol-4-yl)benzoyl]morpholine
• IUPAC Traditional name: 2-(3-phenylpropyl)-4-[3-(1H-pyrazol-4-yl)benzoyl]morpholine
• Synonyms: 2-(3-phenylpropyl)-4-[3-(1H-pyrazol-4-yl)benzoyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.966103
• LogD (pH = 7.4): 3.9661849
• Log P: 3.9661858
• Molar Refractivity: 111.0677 cm^3
• Polarizability: 43.309574 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.46
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6