N-[(4-hydroxyazepan-4-yl)methyl]-3-(pyridin-2-yl)propanamide

• ChemBase ID: 588531
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: C(=O)(NCC1(CCNCCC1)O)CCc1ncccc1
• Canonical SMILES: O=C(NCC1(O)CCNCCC1)CCc1ccccn1
• InChI: InChI=1S/C15H23N3O2/c19-14(6-5-13-4-1-2-10-17-13)18-12-15(20)7-3-9-16-11-8-15/h1-2,4,10,16,20H,3,5-9,11-12H2,(H,18,19)
• InChIKey: IJFHECFKIRFYCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxyazepan-4-yl)methyl]-3-(pyridin-2-yl)propanamide
• IUPAC Traditional name: N-[(4-hydroxyazepan-4-yl)methyl]-3-(pyridin-2-yl)propanamide
• Synonyms: N-[(4-hydroxy-4-azepanyl)methyl]-3-(2-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.334146
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.7297769
• LogD (pH = 7.4): -2.8352683
• Log P: -0.47667268
• Molar Refractivity: 77.0877 cm^3
• Polarizability: 30.470457 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.77
• LOG S: -0.58
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5