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

• ChemBase ID: 455683
• Molecular Formular: C25H33N3O3S
• Molecular Mass: 455.61282
• Monoisotopic Mass: 455.22426293
• SMILES: C(=O)(N1C(CCOc2ccc(CN3CCN(C=O)CC3)cc2)CCCC1)Cc1cscc1
• Canonical SMILES: O=CN1CCN(CC1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)Cc1ccsc1
• InChI: InChI=1S/C25H33N3O3S/c29-20-27-13-11-26(12-14-27)18-21-4-6-24(7-5-21)31-15-8-23-3-1-2-10-28(23)25(30)17-22-9-16-32-19-22/h4-7,9,16,19-20,23H,1-3,8,10-15,17-18H2
• InChIKey: ATCGYLSIYVTEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.334417
• LogD (pH = 7.4): 2.5236356
• Log P: 2.6127
• Molar Refractivity: 127.6903 cm^3
• Polarizability: 49.35696 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.98
• LOG S: -2.93
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8