4-[(4-{2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde

• ChemBase ID: 601865
• Molecular Formular: C23H30N4O3S
• Molecular Mass: 442.5743
• Monoisotopic Mass: 442.20386184
• SMILES: C(=O)(N1C(CCOc2ccc(CN3CCN(C=O)CC3)cc2)CCCC1)c1scnc1
• Canonical SMILES: O=CN1CCN(CC1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1cncs1
• InChI: InChI=1S/C23H30N4O3S/c28-18-26-12-10-25(11-13-26)16-19-4-6-21(7-5-19)30-14-8-20-3-1-2-9-27(20)23(29)22-15-24-17-31-22/h4-7,15,17-18,20H,1-3,8-14,16H2
• InChIKey: FIPAACYQTRSARG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-[(4-{2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde
• Synonyms: 4-(4-{2-[1-(1,3-thiazol-5-ylcarbonyl)-2-piperidinyl]ethoxy}benzyl)-1-piperazinecarbaldehyde

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.36503747
• LogD (pH = 7.4): 1.5542604
• Log P: 1.643325
• Molar Refractivity: 121.5256 cm^3
• Polarizability: 46.465836 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: 2.02
• LOG S: -1.57
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7