2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 372760
• Molecular Formular: C26H31N3O2S
• Molecular Mass: 449.60824
• Monoisotopic Mass: 449.21369825
• SMILES: c1(CN(C(c2nccs2)C)C)cc(ccc1OCC(=O)N1CCCCC1)c1ccccc1
• Canonical SMILES: CN(C(c1nccs1)C)Cc1cc(ccc1OCC(=O)N1CCCCC1)c1ccccc1
• InChI: InChI=1S/C26H31N3O2S/c1-20(26-27-13-16-32-26)28(2)18-23-17-22(21-9-5-3-6-10-21)11-12-24(23)31-19-25(30)29-14-7-4-8-15-29/h3,5-6,9-13,16-17,20H,4,7-8,14-15,18-19H2,1-2H3
• InChIKey: IXYZQFCWJBHZIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]-1-(piperidin-1-yl)ethanone
• Synonyms: N-methyl-N-({4-[2-oxo-2-(1-piperidinyl)ethoxy]-3-biphenylyl}methyl)-1-(1,3-thiazol-2-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.586203
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3326783
• LogD (pH = 7.4): 4.3434486
• Log P: 4.3981524
• Molar Refractivity: 129.6842 cm^3
• Polarizability: 51.589474 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.91
• LOG S: -4.11
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8