1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 692305
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)CN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccc1)CN1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c26-20(17-23-11-13-27-14-12-23)24-9-4-7-19(16-24)21-22-8-10-25(21)15-18-5-2-1-3-6-18/h1-3,5-6,8,10,19H,4,7,9,11-17H2
• InChIKey: XYALFTBMAKXIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-(morpholin-4-yl)ethanone
• Synonyms: 4-{2-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.428694
• LogD (pH = 7.4): 1.4339243
• Log P: 1.4684154
• Molar Refractivity: 105.3098 cm^3
• Polarizability: 40.722622 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: 1.63
• LOG S: -3.28
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5