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

• ChemBase ID: 614880
• Molecular Formular: C23H25ClN4O
• Molecular Mass: 408.9238
• Monoisotopic Mass: 408.17168912
• SMILES: c1(ncccn1)Oc1ccc(CNC2CN(Cc3ccc(Cl)cc3)CCC2)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NCc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C23H25ClN4O/c24-20-8-4-19(5-9-20)16-28-14-1-3-21(17-28)27-15-18-6-10-22(11-7-18)29-23-25-12-2-13-26-23/h2,4-13,21,27H,1,3,14-17H2
• InChIKey: HAVJXDLAXCYAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1556959
• LogD (pH = 7.4): 2.6134965
• Log P: 4.5998845
• Molar Refractivity: 116.8048 cm^3
• Polarizability: 45.541145 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.56
• LOG S: -4.02
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7