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

• ChemBase ID: 854768
• Molecular Formular: C29H30N4O2S
• Molecular Mass: 498.6391
• Monoisotopic Mass: 498.20894722
• SMILES: n1c(scc1CNC1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1csc(n1)c1ccccc1)COc1ccccc1
• InChI: InChI=1S/C29H30N4O2S/c34-28(20-35-27-9-5-2-6-10-27)31-24-11-13-26(14-12-24)33-17-15-23(16-18-33)30-19-25-21-36-29(32-25)22-7-3-1-4-8-22/h1-14,21,23,30H,15-20H2,(H,31,34)
• InChIKey: NSJQVKMIOYSDKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.789167
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2247715
• LogD (pH = 7.4): 3.9292266
• Log P: 4.9691696
• Molar Refractivity: 155.8685 cm^3
• Polarizability: 56.116985 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.66
• LOG S: -7.19
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 9