N-(1-phenylbutyl)azetidine-3-carboxamide

• ChemBase ID: 386867
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: C(=O)(NC(c1ccccc1)CCC)C1CNC1
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)C1CNC1
• InChI: InChI=1S/C14H20N2O/c1-2-6-13(11-7-4-3-5-8-11)16-14(17)12-9-15-10-12/h3-5,7-8,12-13,15H,2,6,9-10H2,1H3,(H,16,17)
• InChIKey: MWVNIELGJUGMIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylbutyl)azetidine-3-carboxamide
• IUPAC Traditional name: N-(1-phenylbutyl)azetidine-3-carboxamide
• Synonyms: N-(1-phenylbutyl)azetidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.761123
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3272866
• LogD (pH = 7.4): -0.1486228
• Log P: 1.8277824
• Molar Refractivity: 68.4406 cm^3
• Polarizability: 27.071661 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.58
• LOG S: -2.25
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5