3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

• ChemBase ID: 759272
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C1(=O)C(O)(CNCc2c(nccc2)N)CCCN1CCCc1ccccc1
• Canonical SMILES: Nc1ncccc1CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c22-19-18(10-4-12-24-19)15-23-16-21(27)11-6-14-25(20(21)26)13-5-9-17-7-2-1-3-8-17/h1-4,7-8,10,12,23,27H,5-6,9,11,13-16H2,(H2,22,24)
• InChIKey: FWVMHYBKMPBDAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• IUPAC Traditional name: 3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• Synonyms: 3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4514
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9590289
• LogD (pH = 7.4): 0.87119764
• Log P: 1.6591593
• Molar Refractivity: 107.3751 cm^3
• Polarizability: 41.20181 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.65
• LOG S: -3.3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 8