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

• ChemBase ID: 577278
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: c1(c(nccc1)N)CN1CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C14H22N4O/c1-11(19)17-9-12-4-7-18(8-5-12)10-13-3-2-6-16-14(13)15/h2-3,6,12H,4-5,7-10H2,1H3,(H2,15,16)(H,17,19)
• InChIKey: JQHFMKKSHFNZDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.77399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7670293
• LogD (pH = 7.4): -0.9580879
• Log P: -0.04687312
• Molar Refractivity: 77.1013 cm^3
• Polarizability: 29.145493 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.35
• LOG S: -2.12
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4