N-({1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide

• ChemBase ID: 448055
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(c(nccc1)N)CN1CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)Cc1cccnc1N
• InChI: InChI=1S/C21H28N4O2/c1-27-19-8-6-16(7-9-19)12-20(26)24-13-17-4-3-11-25(14-17)15-18-5-2-10-23-21(18)22/h2,5-10,17H,3-4,11-15H2,1H3,(H2,22,23)(H,24,26)
• InChIKey: PVHVDMQTQNETOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: N-({1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide
• Synonyms: N-({1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.560298
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0024475
• LogD (pH = 7.4): 0.8108809
• Log P: 1.6713521
• Molar Refractivity: 108.1876 cm^3
• Polarizability: 41.256416 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -2.83
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7