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

• ChemBase ID: 855985
• Molecular Formular: C26H37N3O2S
• Molecular Mass: 455.65588
• Monoisotopic Mass: 455.26064844
• SMILES: C(=O)(N1CC(COc2cc(CN(C3CCN(CC3)C)C)ccc2)CCC1)Cc1sccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)OCC1CCCN(C1)C(=O)Cc1cccs1)C
• InChI: InChI=1S/C26H37N3O2S/c1-27-13-10-23(11-14-27)28(2)18-21-6-3-8-24(16-21)31-20-22-7-4-12-29(19-22)26(30)17-25-9-5-15-32-25/h3,5-6,8-9,15-16,22-23H,4,7,10-14,17-20H2,1-2H3
• InChIKey: LTWNULRLJMUPSD-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-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenoxymethyl)piperidin-1-yl]-2-(thiophen-2-yl)ethanone
• Synonyms: N,1-dimethyl-N-(3-{[1-(2-thienylacetyl)-3-piperidinyl]methoxy}benzyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7175033
• LogD (pH = 7.4): 0.7811087
• Log P: 3.2868567
• Molar Refractivity: 132.5683 cm^3
• Polarizability: 51.515366 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: -3.29
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8