N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-amine

• ChemBase ID: 419363
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: n1c(noc1CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)c1ccccc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2onc(n2)c2ccccc2)C)ccc1OC
• InChI: InChI=1S/C25H32N4O3/c1-28(15-13-19-11-12-22(30-2)23(16-19)31-3)21-10-7-14-29(17-21)18-24-26-25(27-32-24)20-8-5-4-6-9-20/h4-6,8-9,11-12,16,21H,7,10,13-15,17-18H2,1-3H3
• InChIKey: ZXTCJWGCOWPODW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7685134
• LogD (pH = 7.4): 2.1418312
• Log P: 4.2919664
• Molar Refractivity: 137.4792 cm^3
• Polarizability: 49.167282 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.07
• LOG S: -2.58
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 7