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

• ChemBase ID: 856906
• Molecular Formular: C26H37N3O2S
• Molecular Mass: 455.65588
• Monoisotopic Mass: 455.26064844
• SMILES: N1(C(=O)Cc2cscc2)CC(COc2cc(CN(C3CCN(CC3)C)C)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)OCC1CCCN(C1)C(=O)Cc1cscc1)C
• InChI: InChI=1S/C26H37N3O2S/c1-27-12-8-24(9-13-27)28(2)17-21-5-3-7-25(15-21)31-19-23-6-4-11-29(18-23)26(30)16-22-10-14-32-20-22/h3,5,7,10,14-15,20,23-24H,4,6,8-9,11-13,16-19H2,1-2H3
• InChIKey: QJDIUGYSHFXVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8499428
• LogD (pH = 7.4): 0.6486693
• Log P: 3.1544173
• Molar Refractivity: 132.7842 cm^3
• Polarizability: 51.513195 Å^3
• Polar Surface Area: 36.02 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: 2.66
• LOG S: -3.25
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8