1-[(3-methoxyphenyl)methyl]-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine

• ChemBase ID: 387276
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(ncccn1)Oc1ccc(CNC2CN(Cc3cc(OC)ccc3)CCC2)cc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C24H28N4O2/c1-29-23-7-2-5-20(15-23)17-28-14-3-6-21(18-28)27-16-19-8-10-22(11-9-19)30-24-25-12-4-13-26-24/h2,4-5,7-13,15,21,27H,3,6,14,16-18H2,1H3
• InChIKey: GDYJVISPPYIQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• Synonyms: 1-(3-methoxybenzyl)-N-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.056283657
• LogD (pH = 7.4): 1.8267695
• Log P: 3.8381684
• Molar Refractivity: 118.4632 cm^3
• Polarizability: 46.206795 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.76
• LOG S: -3.13
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 7