1-(3,4-difluorobenzoyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 659840
• Molecular Formular: C18H21F2N3O2
• Molecular Mass: 349.3750464
• Monoisotopic Mass: 349.16018337
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)c2cc(c(cc2)F)F)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H21F2N3O2/c1-25-11-10-22-9-6-21-17(22)13-4-7-23(8-5-13)18(24)14-2-3-15(19)16(20)12-14/h2-3,6,9,12-13H,4-5,7-8,10-11H2,1H3
• InChIKey: PPBVCIDBCOTFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorobenzoyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(3,4-difluorobenzoyl)-4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• Synonyms: 1-(3,4-difluorobenzoyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3352251
• LogD (pH = 7.4): 1.9781401
• Log P: 2.0076396
• Molar Refractivity: 90.4945 cm^3
• Polarizability: 33.612278 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.97
• LOG S: -2.58
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5