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

• ChemBase ID: 776023
• Molecular Formular: C28H30N4O3S
• Molecular Mass: 502.6278
• Monoisotopic Mass: 502.20386184
• SMILES: n1c(oc(n1)CN(Cc1cc(OC2CCN(C(=O)Cc3cscc3)CC2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1ccsc1
• InChI: InChI=1S/C28H30N4O3S/c1-31(19-26-29-30-28(35-26)23-7-3-2-4-8-23)18-21-6-5-9-25(16-21)34-24-10-13-32(14-11-24)27(33)17-22-12-15-36-20-22/h2-9,12,15-16,20,24H,10-11,13-14,17-19H2,1H3
• InChIKey: PKHPNKISAXZUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0101123
• LogD (pH = 7.4): 3.3085828
• Log P: 3.4293032
• Molar Refractivity: 152.5807 cm^3
• Polarizability: 54.645016 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.74
• LOG S: -5.1
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 9