1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(3-methoxyphenyl)ethan-1-one

• ChemBase ID: 502511
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(C2CN(C(=O)Cc3cc(OC)ccc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H27N3O3/c1-25-12-11-22-10-8-21-20(22)17-6-4-9-23(15-17)19(24)14-16-5-3-7-18(13-16)26-2/h3,5,7-8,10,13,17H,4,6,9,11-12,14-15H2,1-2H3
• InChIKey: QWCFLUJLJJKPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(3-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-(3-methoxyphenyl)ethanone
• Synonyms: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(3-methoxyphenyl)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0420327
• LogD (pH = 7.4): 1.6728163
• Log P: 1.7006372
• Molar Refractivity: 100.4223 cm^3
• Polarizability: 38.76146 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.56
• LOG S: -3.14
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7