2-[(1-acetylpiperidin-4-yl)oxy]-N-[(2-aminopyridin-3-yl)methyl]-5-methoxybenzamide

• ChemBase ID: 585264
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: c1(C(=O)NCc2c(nccc2)N)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cccnc1N)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H26N4O4/c1-14(26)25-10-7-16(8-11-25)29-19-6-5-17(28-2)12-18(19)21(27)24-13-15-4-3-9-23-20(15)22/h3-6,9,12,16H,7-8,10-11,13H2,1-2H3,(H2,22,23)(H,24,27)
• InChIKey: STROZSPZKRLDBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(2-aminopyridin-3-yl)methyl]-5-methoxybenzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(2-aminopyridin-3-yl)methyl]-5-methoxybenzamide
• Synonyms: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(2-aminopyridin-3-yl)methyl]-5-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.656646
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7017862
• LogD (pH = 7.4): 0.20148459
• Log P: 0.25825238
• Molar Refractivity: 110.1514 cm^3
• Polarizability: 41.432003 Å^3
• Polar Surface Area: 106.78 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: 0.63
• LOG S: -2.64
• Polar Surface Area: 106.78 Å^2
• Rotatable Bonds: 6