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

• ChemBase ID: 564421
• Molecular Formular: C24H28N4O2S
• Molecular Mass: 436.56972
• Monoisotopic Mass: 436.19329716
• SMILES: n1c(scc1C)CNC1CCN(c2ccc(NC(=O)c3ccc(cc3)OC)cc2)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1scc(n1)C
• InChI: InChI=1S/C24H28N4O2S/c1-17-16-31-23(26-17)15-25-19-11-13-28(14-12-19)21-7-5-20(6-8-21)27-24(29)18-3-9-22(30-2)10-4-18/h3-10,16,19,25H,11-15H2,1-2H3,(H,27,29)
• InChIKey: YULCJAPYVKWRQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.72519225
• LogD (pH = 7.4): 2.46514
• Log P: 3.2470639
• Molar Refractivity: 126.3792 cm^3
• Polarizability: 47.56361 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: 3.24
• LOG S: -5.56
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6