N-[(2-aminopyridin-3-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase ID: 604087
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: C(=O)(NCc1c(nccc1)N)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCc1cccnc1N
• InChI: InChI=1S/C18H22N4O/c19-17-16(4-2-10-21-17)12-22-18(23)14-7-5-13(6-8-14)15-3-1-9-20-11-15/h2,4-8,10,15,20H,1,3,9,11-12H2,(H2,19,21)(H,22,23)
• InChIKey: XCWYHHHHJFYHRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-aminopyridin-3-yl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[(2-aminopyridin-3-yl)methyl]-4-(piperidin-3-yl)benzamide
• Synonyms: N-[(2-aminopyridin-3-yl)methyl]-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.065393
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6754951
• LogD (pH = 7.4): -1.0607598
• Log P: 1.5029131
• Molar Refractivity: 92.8467 cm^3
• Polarizability: 34.76009 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.68
• LOG S: -2.9
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4