1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-ethoxypropan-1-one

• ChemBase ID: 757789
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)CCOCC)CCC1
• Canonical SMILES: CCOCCC(=O)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-2-25-14-10-19(24)22-12-6-9-18(16-22)20-21-11-13-23(20)15-17-7-4-3-5-8-17/h3-5,7-8,11,13,18H,2,6,9-10,12,14-16H2,1H3
• InChIKey: RJRPSDOURTVRSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-ethoxypropan-1-one
• IUPAC Traditional name: 1-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-3-ethoxypropan-1-one
• Synonyms: 3-(1-benzyl-1H-imidazol-2-yl)-1-(3-ethoxypropanoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5677712
• LogD (pH = 7.4): 2.188583
• Log P: 2.2151165
• Molar Refractivity: 98.7077 cm^3
• Polarizability: 38.08227 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.24
• LOG S: -3.6
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7