1-{4-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 607426
• Molecular Formular: C23H28N4O3S
• Molecular Mass: 440.55842
• Monoisotopic Mass: 440.18821178
• SMILES: c1(nonc1C)CN(Cc1cc(OC2CCN(C(=O)Cc3cscc3)CC2)ccc1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C23H28N4O3S/c1-17-22(25-30-24-17)15-26(2)14-18-4-3-5-21(12-18)29-20-6-9-27(10-7-20)23(28)13-19-8-11-31-16-19/h3-5,8,11-12,16,20H,6-7,9-10,13-15H2,1-2H3
• InChIKey: LPUYCBGBMCKCEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• Synonyms: N-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-N-(3-{[1-(3-thienylacetyl)-4-piperidinyl]oxy}benzyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1715964
• LogD (pH = 7.4): 2.107102
• Log P: 2.151614
• Molar Refractivity: 121.6664 cm^3
• Polarizability: 46.156013 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: 1.81
• LOG S: -3.15
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 8