1-({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)piperidine-4-carbonitrile

• ChemBase ID: 517907
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(Cc2c(OCCCCN3CCOCC3)cccc2)CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1ccccc1OCCCCN1CCOCC1
• InChI: InChI=1S/C21H31N3O2/c22-17-19-7-10-24(11-8-19)18-20-5-1-2-6-21(20)26-14-4-3-9-23-12-15-25-16-13-23/h1-2,5-6,19H,3-4,7-16,18H2
• InChIKey: FKLNRUFOKPGDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)piperidine-4-carbonitrile
• IUPAC Traditional name: 1-({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)piperidine-4-carbonitrile
• Synonyms: 1-[2-(4-morpholin-4-ylbutoxy)benzyl]piperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8059381
• LogD (pH = 7.4): 1.504631
• Log P: 2.2654972
• Molar Refractivity: 105.0287 cm^3
• Polarizability: 40.75645 Å^3
• Polar Surface Area: 48.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.66
• LOG S: -2.48
• Polar Surface Area: 48.73 Å^2
• Rotatable Bonds: 8