4,4-difluoro-1-({2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxyphenyl}methyl)piperidine

• ChemBase ID: 705642
• Molecular Formular: C19H25F2N3O2
• Molecular Mass: 365.4175064
• Monoisotopic Mass: 365.1914835
• SMILES: c1(c(c(OC)ccc1)OCCCn1cncc1)CN1CCC(CC1)(F)F
• Canonical SMILES: COc1cccc(c1OCCCn1ccnc1)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C19H25F2N3O2/c1-25-17-5-2-4-16(14-23-10-6-19(20,21)7-11-23)18(17)26-13-3-9-24-12-8-22-15-24/h2,4-5,8,12,15H,3,6-7,9-11,13-14H2,1H3
• InChIKey: ZQRDCPORSVIDMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-1-({2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxyphenyl}methyl)piperidine
• IUPAC Traditional name: 4,4-difluoro-1-({2-[3-(imidazol-1-yl)propoxy]-3-methoxyphenyl}methyl)piperidine
• Synonyms: 4,4-difluoro-1-{2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxybenzyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33450082
• LogD (pH = 7.4): 2.326825
• Log P: 2.6359107
• Molar Refractivity: 95.9356 cm^3
• Polarizability: 36.659897 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.21
• LOG S: -1.89
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 8