4-(2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)morpholine

• ChemBase ID: 696713
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(c1c(OC2CCN(Cc3ncccc3)CC2)cccc1)N1CCOCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccccn1)N1CCOCC1
• InChI: InChI=1S/C22H27N3O3/c26-22(25-13-15-27-16-14-25)20-6-1-2-7-21(20)28-19-8-11-24(12-9-19)17-18-5-3-4-10-23-18/h1-7,10,19H,8-9,11-17H2
• InChIKey: AFDHUUWUQKMUAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)morpholine
• IUPAC Traditional name: 4-(2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)morpholine
• Synonyms: 4-(2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.09803199
• LogD (pH = 7.4): 1.3326124
• Log P: 1.5101452
• Molar Refractivity: 107.8521 cm^3
• Polarizability: 41.707924 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.48
• LOG S: -1.09
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5