N-({1-[(2-hydroxynaphthalen-1-yl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase ID: 720806
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1(c2c(ccc1O)cccc2)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C19H24N2O2/c1-14(22)20-11-15-5-4-10-21(12-15)13-18-17-7-3-2-6-16(17)8-9-19(18)23/h2-3,6-9,15,23H,4-5,10-13H2,1H3,(H,20,22)
• InChIKey: PWOCUWNPESSMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-hydroxynaphthalen-1-yl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-({1-[(2-hydroxynaphthalen-1-yl)methyl]piperidin-3-yl}methyl)acetamide
• Synonyms: N-({1-[(2-hydroxy-1-naphthyl)methyl]piperidin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 1.84
• LOG S: -2.47

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.8318567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.139991
• LogD (pH = 7.4): 0.24799864
• Log P: 0.77157724
• Molar Refractivity: 92.5766 cm^3
• Polarizability: 37.0442 Å^3
• Polar Surface Area: 52.57 Å^2