N-{[3-(benzyloxy)phenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase ID: 685377
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: N1(c2ncccn2)CC(NCc2cc(OCc3ccccc3)ccc2)CCC1
• Canonical SMILES: c1ccc(cc1)COc1cccc(c1)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C23H26N4O/c1-2-7-19(8-3-1)18-28-22-11-4-9-20(15-22)16-26-21-10-5-14-27(17-21)23-24-12-6-13-25-23/h1-4,6-9,11-13,15,21,26H,5,10,14,16-18H2
• InChIKey: MBKIVFUFJAGWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(benzyloxy)phenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC Traditional name: N-{[3-(benzyloxy)phenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• Synonyms: N-[3-(benzyloxy)benzyl]-1-(2-pyrimidinyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1116155
• LogD (pH = 7.4): 2.4187367
• Log P: 4.2290015
• Molar Refractivity: 112.7209 cm^3
• Polarizability: 43.244766 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: 4
• H Donor: 1
• Log P: 4.31
• LOG S: -5.33
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7