1-[(3-methoxyphenyl)methyl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-amine

• ChemBase ID: 823674
• Molecular Formular: C23H27N3OS
• Molecular Mass: 393.54498
• Monoisotopic Mass: 393.1874835
• SMILES: n1c(csc1CNC1CN(Cc2cc(OC)ccc2)CCC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C23H27N3OS/c1-27-21-11-5-7-18(13-21)15-26-12-6-10-20(16-26)24-14-23-25-22(17-28-23)19-8-3-2-4-9-19/h2-5,7-9,11,13,17,20,24H,6,10,12,14-16H2,1H3
• InChIKey: NGGHOEYMVAYDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-amine
• Synonyms: 1-(3-methoxybenzyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7648803
• LogD (pH = 7.4): 3.5227487
• Log P: 4.3476405
• Molar Refractivity: 114.9117 cm^3
• Polarizability: 46.422413 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.56
• LOG S: -3.93
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 6