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

• ChemBase ID: 431975
• Molecular Formular: C25H29N3O2S2
• Molecular Mass: 467.64666
• Monoisotopic Mass: 467.17011918
• SMILES: N1(C(=O)/C=C/c2sccc2)CC(COc2ccc(CN(Cc3nccs3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1nccs1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C25H29N3O2S2/c1-27(18-24-26-12-15-32-24)16-20-6-8-22(9-7-20)30-19-21-4-2-13-28(17-21)25(29)11-10-23-5-3-14-31-23/h3,5-12,14-15,21H,2,4,13,16-19H2,1H3/b11-10+
• InChIKey: VOAJCTAYMDMIHZ-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9978654
• LogD (pH = 7.4): 4.159096
• Log P: 4.241575
• Molar Refractivity: 131.9595 cm^3
• Polarizability: 50.55343 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: 3.45
• LOG S: -5.44
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9