1-({3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)piperidine-3-carbonitrile

• ChemBase ID: 849924
• Molecular Formular: C21H23FN2O2
• Molecular Mass: 354.4179232
• Monoisotopic Mass: 354.17435621
• SMILES: N1(Cc2cc(OCc3cc(F)ccc3)c(cc2)OC)CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)Cc1ccc(c(c1)OCc1cccc(c1)F)OC
• InChI: InChI=1S/C21H23FN2O2/c1-25-20-8-7-16(13-24-9-3-5-18(12-23)14-24)11-21(20)26-15-17-4-2-6-19(22)10-17/h2,4,6-8,10-11,18H,3,5,9,13-15H2,1H3
• InChIKey: BAOXPXYNJZKQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)piperidine-3-carbonitrile
• IUPAC Traditional name: 1-({3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)piperidine-3-carbonitrile
• Synonyms: 1-{3-[(3-fluorobenzyl)oxy]-4-methoxybenzyl}piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0521176
• LogD (pH = 7.4): 3.7319374
• Log P: 3.753442
• Molar Refractivity: 99.5633 cm^3
• Polarizability: 38.132774 Å^3
• Polar Surface Area: 45.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -3.71
• Polar Surface Area: 45.49 Å^2
• Rotatable Bonds: 6