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

• ChemBase ID: 355866
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: c1(CN2CC(CNC(=O)C3CCC3)CCC2)c(ccc(c1)O)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC(C1)CNC(=O)C1CCC1)O
• InChI: InChI=1S/C19H28N2O3/c1-24-18-8-7-17(22)10-16(18)13-21-9-3-4-14(12-21)11-20-19(23)15-5-2-6-15/h7-8,10,14-15,22H,2-6,9,11-13H2,1H3,(H,20,23)
• InChIKey: AHKWVQATKNQEOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.83746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07712554
• LogD (pH = 7.4): 1.6540474
• Log P: 2.2099528
• Molar Refractivity: 94.5898 cm^3
• Polarizability: 36.821545 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: 1.23
• LOG S: -2.1
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6