methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl][(4-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine

• ChemBase ID: 507962
• Molecular Formular: C23H28N4O3S
• Molecular Mass: 440.55842
• Monoisotopic Mass: 440.18821178
• SMILES: c1(nonc1C)CN(Cc1ccc(OCC2CN(C(=O)c3sccc3)CCC2)cc1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C23H28N4O3S/c1-17-21(25-30-24-17)15-26(2)13-18-7-9-20(10-8-18)29-16-19-5-3-11-27(14-19)23(28)22-6-4-12-31-22/h4,6-10,12,19H,3,5,11,13-16H2,1-2H3
• InChIKey: IVNLDRFLJVNDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl][(4-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• IUPAC Traditional name: methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl][(4-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• Synonyms: N-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-N-(4-{[1-(2-thienylcarbonyl)-3-piperidinyl]methoxy}benzyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7457238
• LogD (pH = 7.4): 2.7520094
• Log P: 2.8060455
• Molar Refractivity: 122.1183 cm^3
• Polarizability: 45.963436 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.61
• LOG S: -3.4
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 8