1-[4-(3-methylphenoxy)piperidin-1-yl]-3-(morpholin-4-yl)butan-1-one

• ChemBase ID: 693343
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: C(=O)(N1CCC(Oc2cc(ccc2)C)CC1)CC(N1CCOCC1)C
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CC(N1CCOCC1)C
• InChI: InChI=1S/C20H30N2O3/c1-16-4-3-5-19(14-16)25-18-6-8-22(9-7-18)20(23)15-17(2)21-10-12-24-13-11-21/h3-5,14,17-18H,6-13,15H2,1-2H3
• InChIKey: DKQKITDPSLPYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methylphenoxy)piperidin-1-yl]-3-(morpholin-4-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(3-methylphenoxy)piperidin-1-yl]-3-(morpholin-4-yl)butan-1-one
• Synonyms: 4-{1-methyl-3-[4-(3-methylphenoxy)-1-piperidinyl]-3-oxopropyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.013143869
• LogD (pH = 7.4): 1.6076387
• Log P: 1.9092822
• Molar Refractivity: 98.9064 cm^3
• Polarizability: 38.67899 Å^3
• Polar Surface Area: 42.01 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: 2.49
• LOG S: -3.85
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5