2-(4-methylphenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 499103
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(C(=O)Cc2ccc(cc2)C)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H30N2O2/c1-16-3-5-18(6-4-16)15-20(23)22-9-7-19(8-10-22)17(2)21-11-13-24-14-12-21/h3-6,17,19H,7-15H2,1-2H3
• InChIKey: XWSBWIOUYSRKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-methylphenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 4-(1-{1-[(4-methylphenyl)acetyl]-4-piperidinyl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.14222106
• LogD (pH = 7.4): 1.6311888
• Log P: 2.4503064
• Molar Refractivity: 97.7848 cm^3
• Polarizability: 38.003784 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -3.71
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4