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

• ChemBase ID: 728170
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H28N4O2/c26-21(18-5-3-7-20(17-18)25-11-4-9-22-25)24-10-2-1-6-19(24)8-12-23-13-15-27-16-14-23/h3-5,7,9,11,17,19H,1-2,6,8,10,12-16H2
• InChIKey: BNPWGGLJGMOVOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.53114617
• LogD (pH = 7.4): 1.9541147
• Log P: 2.1272938
• Molar Refractivity: 107.0627 cm^3
• Polarizability: 41.255455 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.04
• LOG S: -2.77
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5