2-methoxy-N-[3-(4-{[1-(1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase ID: 687503
• Molecular Formular: C24H28N4O2S
• Molecular Mass: 436.56972
• Monoisotopic Mass: 436.19329716
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(NC(c3nccs3)C)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)NC(c1nccs1)C
• InChI: InChI=1S/C24H28N4O2S/c1-17(24-25-12-15-31-24)26-18-10-13-28(14-11-18)20-7-5-6-19(16-20)27-23(29)21-8-3-4-9-22(21)30-2/h3-9,12,15-18,26H,10-11,13-14H2,1-2H3,(H,27,29)
• InChIKey: DVGBQGZXSWICJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[3-(4-{[1-(1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC Traditional name: 2-methoxy-N-[3-(4-{[1-(1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide
• Synonyms: 2-methoxy-N-[3-(4-{[1-(1,3-thiazol-2-yl)ethyl]amino}-1-piperidinyl)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.98244
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2459309
• LogD (pH = 7.4): 2.981973
• Log P: 3.684458
• Molar Refractivity: 126.2816 cm^3
• Polarizability: 47.651356 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.98
• LOG S: -5.36
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6