2-{1-[(2E)-3-phenylprop-2-en-1-yl]azetidin-3-yl}pyridine

• ChemBase ID: 439288
• Molecular Formular: C17H18N2
• Molecular Mass: 250.33822
• Monoisotopic Mass: 250.14699859
• SMILES: C1(CN(C1)C/C=C/c1ccccc1)c1ncccc1
• Canonical SMILES: c1ccc(cc1)/C=C/CN1CC(C1)c1ccccn1
• InChI: InChI=1S/C17H18N2/c1-2-7-15(8-3-1)9-6-12-19-13-16(14-19)17-10-4-5-11-18-17/h1-11,16H,12-14H2/b9-6+
• InChIKey: AUCIEEIHZBRBNH-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2E)-3-phenylprop-2-en-1-yl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 2-{1-[(2E)-3-phenylprop-2-en-1-yl]azetidin-3-yl}pyridine
• Synonyms: 2-{1-[(2E)-3-phenyl-2-propen-1-yl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2941868
• LogD (pH = 7.4): 2.8594472
• Log P: 3.1306357
• Molar Refractivity: 79.6401 cm^3
• Polarizability: 30.700169 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.12
• LOG S: -0.53
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4