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

• ChemBase ID: 728217
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: N1(C(=O)c2ccncc2)C(CCOc2ccc(CN3CCN(C=O)CC3)cc2)CCCC1
• Canonical SMILES: O=CN1CCN(CC1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1ccncc1
• InChI: InChI=1S/C25H32N4O3/c30-20-28-16-14-27(15-17-28)19-21-4-6-24(7-5-21)32-18-10-23-3-1-2-13-29(23)25(31)22-8-11-26-12-9-22/h4-9,11-12,20,23H,1-3,10,13-19H2
• InChIKey: NYSRRRGTBXJZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3533107
• LogD (pH = 7.4): 1.54532
• Log P: 1.6344204
• Molar Refractivity: 124.3762 cm^3
• Polarizability: 47.749264 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.2
• LOG S: -1.6
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7