2-{1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]azetidin-3-yl}pyridine

• ChemBase ID: 645059
• Molecular Formular: C21H26N2
• Molecular Mass: 306.44454
• Monoisotopic Mass: 306.20959884
• SMILES: N1(CC(C1)c1ncccc1)C/C(=C\CC(C)C)/c1ccccc1
• Canonical SMILES: CC(C/C=C(/c1ccccc1)\CN1CC(C1)c1ccccn1)C
• InChI: InChI=1S/C21H26N2/c1-17(2)11-12-19(18-8-4-3-5-9-18)14-23-15-20(16-23)21-10-6-7-13-22-21/h3-10,12-13,17,20H,11,14-16H2,1-2H3/b19-12+
• InChIKey: ZBJUPDIGNRHNLY-XDHOZWIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 2-{1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]azetidin-3-yl}pyridine
• Synonyms: 2-{1-[(2Z)-5-methyl-2-phenyl-2-hexen-1-yl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2822406
• LogD (pH = 7.4): 4.024472
• Log P: 4.606187
• Molar Refractivity: 97.6727 cm^3
• Polarizability: 38.086502 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.05
• LOG S: -2.59
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 6