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

• ChemBase ID: 541591
• Molecular Formular: C25H32N4O2S
• Molecular Mass: 452.61218
• Monoisotopic Mass: 452.22459728
• SMILES: N1(C(=O)Cc2cscc2)CC(COc2cc(CN(Cc3cn(nc3)C)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)OCC1CCCN(C1)C(=O)Cc1cscc1
• InChI: InChI=1S/C25H32N4O2S/c1-27(15-23-13-26-28(2)16-23)14-20-5-3-7-24(11-20)31-18-22-6-4-9-29(17-22)25(30)12-21-8-10-32-19-21/h3,5,7-8,10-11,13,16,19,22H,4,6,9,12,14-15,17-18H2,1-2H3
• InChIKey: NOTAUEKZLGPJHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0876048
• LogD (pH = 7.4): 2.7961698
• Log P: 3.2799442
• Molar Refractivity: 140.8491 cm^3
• Polarizability: 49.665657 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.07
• LOG S: -4.42
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 9