1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 836332
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: C1(C(=O)N)CN(Cc2c(cc(cc2)OCC=C)OCC=C)CCC1
• Canonical SMILES: C=CCOc1cc(OCC=C)ccc1CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H26N2O3/c1-3-10-23-17-8-7-15(18(12-17)24-11-4-2)13-21-9-5-6-16(14-21)19(20)22/h3-4,7-8,12,16H,1-2,5-6,9-11,13-14H2,(H2,20,22)
• InChIKey: NCIVDVGFKUUIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-[2,4-bis(allyloxy)benzyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.85433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20055455
• LogD (pH = 7.4): 1.5727826
• Log P: 2.4838753
• Molar Refractivity: 95.9026 cm^3
• Polarizability: 37.139473 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -4.34
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 9