4-[(4-{2-[1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde

• ChemBase ID: 711001
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: C(=O)(N1C(CCOc2ccc(CN3CCN(C=O)CC3)cc2)CCCC1)c1cnccc1
• Canonical SMILES: O=CN1CCN(CC1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1cccnc1
• InChI: InChI=1S/C25H32N4O3/c30-20-28-15-13-27(14-16-28)19-21-6-8-24(9-7-21)32-17-10-23-5-1-2-12-29(23)25(31)22-4-3-11-26-18-22/h3-4,6-9,11,18,20,23H,1-2,5,10,12-17,19H2
• InChIKey: NGYYTBZMMAATBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{2-[1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-[(4-{2-[1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde
• Synonyms: 4-(4-{2-[1-(3-pyridinylcarbonyl)-2-piperidinyl]ethoxy}benzyl)-1-piperazinecarbaldehyde

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 2.2
• LOG S: -1.59

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.35121074
• LogD (pH = 7.4): 1.5452933
• Log P: 1.6344204
• Molar Refractivity: 124.3762 cm^3
• Polarizability: 47.74989 Å^3
• Polar Surface Area: 65.98 Å^2