1-({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperidine-4-carbonitrile

• ChemBase ID: 568818
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: N#CC1CCN(Cc2cc(c(OCC(CN3CCOCC3)O)cc2)OC)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1ccc(c(c1)OC)OCC(CN1CCOCC1)O
• InChI: InChI=1S/C21H31N3O4/c1-26-21-12-18(14-23-6-4-17(13-22)5-7-23)2-3-20(21)28-16-19(25)15-24-8-10-27-11-9-24/h2-3,12,17,19,25H,4-11,14-16H2,1H3
• InChIKey: CJNOXSDYNIWFJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperidine-4-carbonitrile
• IUPAC Traditional name: 1-({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperidine-4-carbonitrile
• Synonyms: 1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3-methoxybenzyl]piperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07862
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0455945
• LogD (pH = 7.4): 0.54990435
• Log P: 0.9001687
• Molar Refractivity: 107.9444 cm^3
• Polarizability: 42.06093 Å^3
• Polar Surface Area: 78.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.62
• LOG S: -1.83
• Polar Surface Area: 78.19 Å^2
• Rotatable Bonds: 8