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

• ChemBase ID: 862249
• Molecular Formular: C25H33N3O3S
• Molecular Mass: 455.61282
• Monoisotopic Mass: 455.22426293
• SMILES: C(=O)(c1c(ccs1)C)N1C(CCOc2ccc(CN3CCN(C=O)CC3)cc2)CCCC1
• Canonical SMILES: O=CN1CCN(CC1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1sccc1C
• InChI: InChI=1S/C25H33N3O3S/c1-20-10-17-32-24(20)25(30)28-11-3-2-4-22(28)9-16-31-23-7-5-21(6-8-23)18-26-12-14-27(19-29)15-13-26/h5-8,10,17,19,22H,2-4,9,11-16,18H2,1H3
• InChIKey: ZQHQDNFNRZLGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0001125
• LogD (pH = 7.4): 3.189331
• Log P: 3.2783954
• Molar Refractivity: 128.4642 cm^3
• Polarizability: 49.078697 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: 3.57
• LOG S: -2.97
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7