3-[({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase ID: 546737
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: N1(C/C(=C/C)/C)CCC(CC1)OCc1cnccc1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)OCc1cccnc1)\C
• InChI: InChI=1S/C16H24N2O/c1-3-14(2)12-18-9-6-16(7-10-18)19-13-15-5-4-8-17-11-15/h3-5,8,11,16H,6-7,9-10,12-13H2,1-2H3/b14-3+
• InChIKey: RMWLTYFWWAMPGS-LZWSPWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC Traditional name: 3-[({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}oxy)methyl]pyridine
• Synonyms: 3-[({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2647536
• LogD (pH = 7.4): 0.35058165
• Log P: 2.0194023
• Molar Refractivity: 80.0375 cm^3
• Polarizability: 30.949446 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.18
• LOG S: -0.66
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5