1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-4-phenoxybutan-1-one

• ChemBase ID: 656540
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(C(=O)CCCOc2ccccc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)CCCOc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c23-19(9-5-13-24-18-7-2-1-3-8-18)22-11-4-6-17(15-22)14-21-12-10-20-16-21/h1-3,7-8,10,12,16-17H,4-6,9,11,13-15H2
• InChIKey: MMJVZNFCDTTXCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-4-phenoxybutan-1-one
• IUPAC Traditional name: 1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-phenoxybutan-1-one
• Synonyms: 3-(1H-imidazol-1-ylmethyl)-1-(4-phenoxybutanoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3442978
• LogD (pH = 7.4): 1.8085092
• Log P: 1.8768873
• Molar Refractivity: 93.7675 cm^3
• Polarizability: 36.307743 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: 2.27
• LOG S: -3.53
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7