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

• ChemBase ID: 525856
• Molecular Formular: C24H31N3O3S
• Molecular Mass: 441.58624
• Monoisotopic Mass: 441.20861287
• SMILES: C(=O)(N1C(CCOc2ccc(CN3CCN(C=O)CC3)cc2)CCCC1)c1sccc1
• Canonical SMILES: O=CN1CCN(CC1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1cccs1
• InChI: InChI=1S/C24H31N3O3S/c28-19-26-14-12-25(13-15-26)18-20-6-8-22(9-7-20)30-16-10-21-4-1-2-11-27(21)24(29)23-5-3-17-31-23/h3,5-9,17,19,21H,1-2,4,10-16,18H2
• InChIKey: NPOWIPAKVOMTJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4866911
• LogD (pH = 7.4): 2.6759095
• Log P: 2.764974
• Molar Refractivity: 123.423 cm^3
• Polarizability: 47.323032 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -2.5
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7