4-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}pyridine

• ChemBase ID: 313873
• Molecular Formular: C17H24N2
• Molecular Mass: 256.38586
• Monoisotopic Mass: 256.19394878
• SMILES: N1(C(CC=C)(CC=C)CCCC1)Cc1ccncc1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1Cc1ccncc1
• InChI: InChI=1S/C17H24N2/c1-3-9-17(10-4-2)11-5-6-14-19(17)15-16-7-12-18-13-8-16/h3-4,7-8,12-13H,1-2,5-6,9-11,14-15H2
• InChIKey: BQSHSZAYHBVAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 4-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}pyridine
• Synonyms: 4-[(2,2-diallylpiperidin-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.10366866
• LogD (pH = 7.4): 0.9747968
• Log P: 3.5706942
• Molar Refractivity: 81.981 cm^3
• Polarizability: 31.91037 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: 3.86
• LOG S: -2.06
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 6