2-(4-benzylmorpholin-2-yl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 628747
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)CC2OCCN(C2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CC1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-24-12-9-23-22(24)19-7-10-26(11-8-19)21(27)15-20-17-25(13-14-28-20)16-18-5-3-2-4-6-18/h2-6,9,12,19-20H,7-8,10-11,13-17H2,1H3
• InChIKey: WSPKXKLUSJFCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylmorpholin-2-yl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-benzylmorpholin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 4-benzyl-2-{2-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.62598646
• LogD (pH = 7.4): 1.4219911
• Log P: 1.6092877
• Molar Refractivity: 109.8334 cm^3
• Polarizability: 42.562057 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: 1.02
• LOG S: -2.86
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5