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

• ChemBase ID: 447213
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(CC(OCc2ncccc2)CCC1)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H26N2O2/c1-24-20-11-9-18(10-12-20)6-4-14-23-15-5-8-21(16-23)25-17-19-7-2-3-13-22-19/h2-4,6-7,9-13,21H,5,8,14-17H2,1H3/b6-4+
• InChIKey: HAHOWUKDEQYWIH-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.87844265
• LogD (pH = 7.4): 2.649723
• Log P: 3.3737485
• Molar Refractivity: 101.5707 cm^3
• Polarizability: 39.45305 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -2.02
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 7