1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethan-1-one

• ChemBase ID: 582298
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(C2CN(C(=O)Cc3cc(OC)ccc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H29N3O2/c1-3-4-11-23-13-10-22-21(23)18-8-6-12-24(16-18)20(25)15-17-7-5-9-19(14-17)26-2/h5,7,9-10,13-14,18H,3-4,6,8,11-12,15-16H2,1-2H3
• InChIKey: QMLACBFHXTUAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4037778
• LogD (pH = 7.4): 3.042594
• Log P: 3.0715117
• Molar Refractivity: 103.2524 cm^3
• Polarizability: 39.905804 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: 3.14
• LOG S: -4.47
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7