1-[3-(4-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 577874
• Molecular Formular: C24H29N3O2S2
• Molecular Mass: 455.63596
• Monoisotopic Mass: 455.17011918
• SMILES: N1(C(=O)Cc2cscc2)CC(COc2ccc(CN(Cc3nccs3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1nccs1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)Cc1cscc1
• InChI: InChI=1S/C24H29N3O2S2/c1-26(16-23-25-9-12-31-23)14-19-4-6-22(7-5-19)29-17-21-3-2-10-27(15-21)24(28)13-20-8-11-30-18-20/h4-9,11-12,18,21H,2-3,10,13-17H2,1H3
• InChIKey: CQFOTCDOZUMILY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(4-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• Synonyms: N-methyl-1-(1,3-thiazol-2-yl)-N-(4-{[1-(3-thienylacetyl)-3-piperidinyl]methoxy}benzyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3403347
• LogD (pH = 7.4): 3.501564
• Log P: 3.5840433
• Molar Refractivity: 126.4811 cm^3
• Polarizability: 48.87914 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.3
• LOG S: -4.38
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9