4-(1H-imidazol-1-yl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]butan-1-one

• ChemBase ID: 740461
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N1(C(=O)CCCn2cncc2)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CCCn1cncc1
• InChI: InChI=1S/C19H25N3O3/c1-24-17-5-2-3-6-18(17)25-16-8-12-22(13-9-16)19(23)7-4-11-21-14-10-20-15-21/h2-3,5-6,10,14-16H,4,7-9,11-13H2,1H3
• InChIKey: MPZGDAJUSCWGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]butan-1-one
• Synonyms: 1-[4-(1H-imidazol-1-yl)butanoyl]-4-(2-methoxyphenoxy)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6841941
• LogD (pH = 7.4): 1.1483603
• Log P: 1.2170585
• Molar Refractivity: 95.5115 cm^3
• Polarizability: 36.992023 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: 1.84
• LOG S: -3.28
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7