2-{[(1-benzylpiperidin-4-yl)amino]methyl}-4-(pyrimidin-2-yl)phenol

• ChemBase ID: 550030
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(cc(c2ncccn2)ccc1O)CNC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Oc1ccc(cc1CNC1CCN(CC1)Cc1ccccc1)c1ncccn1
• InChI: InChI=1S/C23H26N4O/c28-22-8-7-19(23-24-11-4-12-25-23)15-20(22)16-26-21-9-13-27(14-10-21)17-18-5-2-1-3-6-18/h1-8,11-12,15,21,26,28H,9-10,13-14,16-17H2
• InChIKey: BUNNEKKBCCDZDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-benzylpiperidin-4-yl)amino]methyl}-4-(pyrimidin-2-yl)phenol
• IUPAC Traditional name: 2-{[(1-benzylpiperidin-4-yl)amino]methyl}-4-(pyrimidin-2-yl)phenol
• Synonyms: 2-{[(1-benzyl-4-piperidinyl)amino]methyl}-4-(2-pyrimidinyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.091141
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5877659
• LogD (pH = 7.4): 1.346383
• Log P: 1.9532045
• Molar Refractivity: 123.426 cm^3
• Polarizability: 44.268326 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.58
• LOG S: -3.17
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6