1-[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]piperidine-4-carbonitrile

• ChemBase ID: 436046
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: N#CC1CCN(Cc2cc(OCC(CN(C3CCCCC3)C)O)ccc2)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1cccc(c1)OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C23H35N3O2/c1-25(21-7-3-2-4-8-21)17-22(27)18-28-23-9-5-6-20(14-23)16-26-12-10-19(15-24)11-13-26/h5-6,9,14,19,21-22,27H,2-4,7-8,10-13,16-18H2,1H3
• InChIKey: XZXSLXHVNIZLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]piperidine-4-carbonitrile
• IUPAC Traditional name: 1-[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]piperidine-4-carbonitrile
• Synonyms: 1-(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}benzyl)piperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5920908
• LogD (pH = 7.4): 0.22590722
• Log P: 3.0756109
• Molar Refractivity: 113.4209 cm^3
• Polarizability: 44.369366 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.87
• LOG S: -3.72
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 8