N-({1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide

• ChemBase ID: 865642
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: c1(CN2CC(CNC(=O)C=C(C)C)CCC2)c(ccc(c1)O)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC(C1)CNC(=O)C=C(C)C)O
• InChI: InChI=1S/C19H28N2O3/c1-14(2)9-19(23)20-11-15-5-4-8-21(12-15)13-16-10-17(22)6-7-18(16)24-3/h6-7,9-10,15,22H,4-5,8,11-13H2,1-3H3,(H,20,23)
• InChIKey: YGPAHCOEEORNJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• IUPAC Traditional name: N-({1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• Synonyms: N-{[1-(5-hydroxy-2-methoxybenzyl)piperidin-3-yl]methyl}-3-methylbut-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.837843
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.058401518
• LogD (pH = 7.4): 1.795401
• Log P: 2.3718772
• Molar Refractivity: 97.1928 cm^3
• Polarizability: 37.307995 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -2.53
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6