3-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase ID: 638616
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: C(=O)(c1c2c(ccc1)cccc2)C1CN(Cc2c(nccc2)N)CCC1
• Canonical SMILES: Nc1ncccc1CN1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H23N3O/c23-22-18(8-4-12-24-22)15-25-13-5-9-17(14-25)21(26)20-11-3-7-16-6-1-2-10-19(16)20/h1-4,6-8,10-12,17H,5,9,13-15H2,(H2,23,24)
• InChIKey: HCKYXAVWMZLVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}pyridin-2-amine
• Synonyms: {1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}(1-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.281143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0530685
• LogD (pH = 7.4): 2.8391297
• Log P: 3.4352357
• Molar Refractivity: 105.9529 cm^3
• Polarizability: 41.479553 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -3.58
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4