({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl){[1-(piperidin-1-yl)cyclohexyl]methyl}amine

• ChemBase ID: 732631
• Molecular Formular: C25H38N4O3
• Molecular Mass: 442.59422
• Monoisotopic Mass: 442.2943911
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C25H38N4O3/c1-28(19-25(12-6-4-7-13-25)29-14-8-5-9-15-29)18-24-26-23(27-32-24)17-20-10-11-21(30-2)22(16-20)31-3/h10-11,16H,4-9,12-15,17-19H2,1-3H3
• InChIKey: MZEMNJBEAVHELW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl){[1-(piperidin-1-yl)cyclohexyl]methyl}amine
• IUPAC Traditional name: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl){[1-(piperidin-1-yl)cyclohexyl]methyl}amine
• Synonyms: 1-[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.50557303
• LogD (pH = 7.4): 1.5046716
• Log P: 4.1157904
• Molar Refractivity: 127.8814 cm^3
• Polarizability: 49.20136 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: 4.63
• LOG S: -2.78
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 7