1-[6-(methoxymethyl)pyridine-2-carbonyl]-4-(thiophen-2-ylmethyl)piperazine

• ChemBase ID: 725989
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: C(=O)(N1CCN(Cc2sccc2)CC1)c1nc(COC)ccc1
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H21N3O2S/c1-22-13-14-4-2-6-16(18-14)17(21)20-9-7-19(8-10-20)12-15-5-3-11-23-15/h2-6,11H,7-10,12-13H2,1H3
• InChIKey: LEHJWWYTHFMQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(methoxymethyl)pyridine-2-carbonyl]-4-(thiophen-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-[6-(methoxymethyl)pyridine-2-carbonyl]-4-(thiophen-2-ylmethyl)piperazine
• Synonyms: 1-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}-4-(2-thienylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6814647
• LogD (pH = 7.4): 1.8064489
• Log P: 1.8811388
• Molar Refractivity: 90.9984 cm^3
• Polarizability: 34.900993 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.42
• LOG S: -1.98
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5